2-(7-bromo-3,4-dihydro-2H-quinolin-1-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-[7-(6-methylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;ethyl 7-oxo-2-piperidin-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate;2-[7-[1-(2-hydroxy-3-methoxypropyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide

C98H112BrN17O10S5 — CID 159161127

IUPAC2-(7-bromo-3,4-dihydro-2H-quinolin-1-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-[7-(6-methylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;ethyl 7-oxo-2-piperidin-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate;2-[7-[1-(2-hydroxy-3-methoxypropyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCC1(C)CC(=O)c2sc(N3CCCc4ccc(Br)cc43)nc2C1.CCOC(=O)c1c(N2CCCCC2)sc2c1CCCC2=O.COCC(O)Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCC3)cn1.Cc1ccc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCC3)nn1.Cc1nc(N2CCOC[C@@H]2Cc2c[nH]c3ccccc23)sc1C(N)=O
InChIInChI=1S/C24H29N5O3S.C22H23N5OS.C18H19BrN2OS.C18H20N4O2S.C16H21NO3S/c1-24(2)10-19-21(22(31)27-24)33-23(26-19)29-8-4-5-15-6-7-16(9-20(15)29)17-11-25-28(12-17)13-18(30)14-32-3;1-13-6-9-16(26-25-13)15-8-7-14-5-4-10-27(18(14)11-15)21-23-17-12-22(2,3)24-20(28)19(17)29-21;1-18(2)9-13-16(15(22)10-18)23-17(20-13)21-7-3-4-11-5-6-12(19)8-14(11)21;1-11-16(17(19)23)25-18(21-11)22-6-7-24-10-13(22)8-12-9-20-15-5-3-2-4-14(12)15;1-2-20-16(19)13-11-7-6-8-12(18)14(11)21-15(13)17-9-4-3-5-10-17/h6-7,9,11-12,18,30H,4-5,8,10,13-14H2,1-3H3,(H,27,31);6-9,11H,4-5,10,12H2,1-3H3,(H,24,28);5-6,8H,3-4,7,9-10H2,1-2H3;2-5,9,13,20H,6-8,10H2,1H3,(H2,19,23);2-10H2,1H3/t;;;13-;/m...0./s1
InChIKeyKKMNIDWABLFVSW-RZRSHRQTSA-N
MW1928.32 g/mol
LogP18.28
Rot. Bonds16

About 2-(7-bromo-3,4-dihydro-2H-quinolin-1-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-[7-(6-methylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;ethyl 7-oxo-2-piperidin-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate;2-[7-[1-(2-hydroxy-3-methoxypropyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide

2-(7-bromo-3,4-dihydro-2H-quinolin-1-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-[7-(6-methylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;ethyl 7-oxo-2-piperidin-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate;2-[7-[1-(2-hydroxy-3-methoxypropyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 159161127) has the molecular formula C98H112BrN17O10S5 and a molecular weight of 1928.32 g/mol. Its IUPAC name is 2-(7-bromo-3,4-dihydro-2H-quinolin-1-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-[7-(6-methylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;ethyl 7-oxo-2-piperidin-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate;2-[7-[1-(2-hydroxy-3-methoxypropyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(7-bromo-3,4-dihydro-2H-quinolin-1-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-[7-(6-methylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;ethyl 7-oxo-2-piperidin-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate;2-[7-[1-(2-hydroxy-3-methoxypropyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID159161127
Molecular FormulaC98H112BrN17O10S5
Molecular Weight1928.32 g/mol
Exact Mass1925.66
IUPAC Name2-(7-bromo-3,4-dihydro-2H-quinolin-1-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-[7-(6-methylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;ethyl 7-oxo-2-piperidin-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate;2-[7-[1-(2-hydroxy-3-methoxypropyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCC1(C)CC(=O)c2sc(N3CCCc4ccc(Br)cc43)nc2C1.CCOC(=O)c1c(N2CCCCC2)sc2c1CCCC2=O.COCC(O)Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCC3)cn1.Cc1ccc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCC3)nn1.Cc1nc(N2CCOC[C@@H]2Cc2c[nH]c3ccccc23)sc1C(N)=O
InChIInChI=1S/C24H29N5O3S.C22H23N5OS.C18H19BrN2OS.C18H20N4O2S.C16H21NO3S/c1-24(2)10-19-21(22(31)27-24)33-23(26-19)29-8-4-5-15-6-7-16(9-20(15)29)17-11-25-28(12-17)13-18(30)14-32-3;1-13-6-9-16(26-25-13)15-8-7-14-5-4-10-27(18(14)11-15)21-23-17-12-22(2,3)24-20(28)19(17)29-21;1-18(2)9-13-16(15(22)10-18)23-17(20-13)21-7-3-4-11-5-6-12(19)8-14(11)21;1-11-16(17(19)23)25-18(21-11)22-6-7-24-10-13(22)8-12-9-20-15-5-3-2-4-14(12)15;1-2-20-16(19)13-11-7-6-8-12(18)14(11)21-15(13)17-9-4-3-5-10-17/h6-7,9,11-12,18,30H,4-5,8,10,13-14H2,1-3H3,(H,27,31);6-9,11H,4-5,10,12H2,1-3H3,(H,24,28);5-6,8H,3-4,7,9-10H2,1-2H3;2-5,9,13,20H,6-8,10H2,1H3,(H2,19,23);2-10H2,1H3/t;;;13-;/m...0./s1
InChIKeyKKMNIDWABLFVSW-RZRSHRQTSA-N
XLogP18.28
TPSA327.57 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds16
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001928.32
LogP ≤ 518.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Analyze 2-(7-bromo-3,4-dihydro-2H-quinolin-1-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-[7-(6-methylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;ethyl 7-oxo-2-piperidin-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate;2-[7-[1-(2-hydroxy-3-methoxypropyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-3,4-dihydro-2H-quinolin-1-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-[7-(6-methylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;ethyl 7-oxo-2-piperidin-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate;2-[7-[1-(2-hydroxy-3-methoxypropyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(7-bromo-3,4-dihydro-2H-quinolin-1-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-[7-(6-methylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;ethyl 7-oxo-2-piperidin-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate;2-[7-[1-(2-hydroxy-3-methoxypropyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 159161127) is 2-(7-bromo-3,4-dihydro-2H-quinolin-1-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-[7-(6-methylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;ethyl 7-oxo-2-piperidin-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate;2-[7-[1-(2-hydroxy-3-methoxypropyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(7-bromo-3,4-dihydro-2H-quinolin-1-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-[7-(6-methylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;ethyl 7-oxo-2-piperidin-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate;2-[7-[1-(2-hydroxy-3-methoxypropyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(7-bromo-3,4-dihydro-2H-quinolin-1-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-[7-(6-methylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;ethyl 7-oxo-2-piperidin-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate;2-[7-[1-(2-hydroxy-3-methoxypropyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide is CC1(C)CC(=O)c2sc(N3CCCc4ccc(Br)cc43)nc2C1.CCOC(=O)c1c(N2CCCCC2)sc2c1CCCC2=O.COCC(O)Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCC3)cn1.Cc1ccc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCC3)nn1.Cc1nc(N2CCOC[C@@H]2Cc2c[nH]c3ccccc23)sc1C(N)=O.
What is the InChIKey of 2-(7-bromo-3,4-dihydro-2H-quinolin-1-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-[7-(6-methylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;ethyl 7-oxo-2-piperidin-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate;2-[7-[1-(2-hydroxy-3-methoxypropyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is KKMNIDWABLFVSW-RZRSHRQTSA-N. The full InChI is InChI=1S/C24H29N5O3S.C22H23N5OS.C18H19BrN2OS.C18H20N4O2S.C16H21NO3S/c1-24(2)10-19-21(22(31)27-24)33-23(26-19)29-8-4-5-15-6-7-16(9-20(15)29)17-11-25-28(12-17)13-18(30)14-32-3;1-13-6-9-16(26-25-13)15-8-7-14-5-4-10-27(18(14)11-15)21-23-17-12-22(2,3)24-20(28)19(17)29-21;1-18(2)9-13-16(15(22)10-18)23-17(20-13)21-7-3-4-11-5-6-12(19)8-14(11)21;1-11-16(17(19)23)25-18(21-11)22-6-7-24-10-13(22)8-12-9-20-15-5-3-2-4-14(12)15;1-2-20-16(19)13-11-7-6-8-12(18)14(11)21-15(13)17-9-4-3-5-10-17/h6-7,9,11-12,18,30H,4-5,8,10,13-14H2,1-3H3,(H,27,31);6-9,11H,4-5,10,12H2,1-3H3,(H,24,28);5-6,8H,3-4,7,9-10H2,1-2H3;2-5,9,13,20H,6-8,10H2,1H3,(H2,19,23);2-10H2,1H3/t;;;13-;/m...0./s1.
What are the key properties of 2-(7-bromo-3,4-dihydro-2H-quinolin-1-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-[7-(6-methylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;ethyl 7-oxo-2-piperidin-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate;2-[7-[1-(2-hydroxy-3-methoxypropyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide?
2-(7-bromo-3,4-dihydro-2H-quinolin-1-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-[7-(6-methylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;ethyl 7-oxo-2-piperidin-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate;2-[7-[1-(2-hydroxy-3-methoxypropyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 1928.32 g/mol, XLogP of 18.28, 16 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-3,4-dihydro-2H-quinolin-1-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-[7-(6-methylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;ethyl 7-oxo-2-piperidin-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate;2-[7-[1-(2-hydroxy-3-methoxypropyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 159161127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).