2-[(2R)-2-(2,3-dihydro-1H-indol-3-ylmethyl)piperidin-1-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one;4-(dimethylamino)-1-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]butan-1-one;5,5-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;5,5-dimethyl-2-piperidin-1-yl-4,6-dihydro-1,3-benzothiazol-7-one

C107H124FN15O6S4 — CID 160814645

IUPAC2-[(2R)-2-(2,3-dihydro-1H-indol-3-ylmethyl)piperidin-1-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one;4-(dimethylamino)-1-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]butan-1-one;5,5-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;5,5-dimethyl-2-piperidin-1-yl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCCCC3)nc2C1.CC1(C)CC(=O)c2sc(N3CCCc4ccc(-c5ccccc5)cc43)nc2C1.CC1(C)CNC(=O)c2sc(N3CCCC[C@@H]3CC3CNc4ccccc43)nc2C1.CC1(C)Cc2nc(N3CCCc4ccc(-c5ccccc5)cc43)sc2C(=O)N1.CN(C)CCCC(=O)c1nc(-c2cc(F)cc3c2C=CC3)cc(N2CCOCC2)n1
InChIInChI=1S/C24H24N2OS.C23H27FN4O2.C23H30N4OS.C23H23N3OS.C14H20N2OS/c1-24(2)14-19-22(21(27)15-24)28-23(25-19)26-12-6-9-17-10-11-18(13-20(17)26)16-7-4-3-5-8-16;1-27(2)8-4-7-21(29)23-25-20(15-22(26-23)28-9-11-30-12-10-28)19-14-17(24)13-16-5-3-6-18(16)19;1-23(2)12-19-20(21(28)25-14-23)29-22(26-19)27-10-6-5-7-16(27)11-15-13-24-18-9-4-3-8-17(15)18;1-23(2)14-18-20(21(27)25-23)28-22(24-18)26-12-6-9-16-10-11-17(13-19(16)26)15-7-4-3-5-8-15;1-14(2)8-10-12(11(17)9-14)18-13(15-10)16-6-4-3-5-7-16/h3-5,7-8,10-11,13H,6,9,12,14-15H2,1-2H3;3,6,13-15H,4-5,7-12H2,1-2H3;3-4,8-9,15-16,24H,5-7,10-14H2,1-2H3,(H,25,28);3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,25,27);3-9H2,1-2H3/t;;15?,16-;;/m..1../s1
InChIKeySETAIOWKHYEPSG-OCQODQGKSA-N
MW1863.53 g/mol
LogP21.92
Rot. Bonds15

About 2-[(2R)-2-(2,3-dihydro-1H-indol-3-ylmethyl)piperidin-1-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one;4-(dimethylamino)-1-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]butan-1-one;5,5-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;5,5-dimethyl-2-piperidin-1-yl-4,6-dihydro-1,3-benzothiazol-7-one

2-[(2R)-2-(2,3-dihydro-1H-indol-3-ylmethyl)piperidin-1-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one;4-(dimethylamino)-1-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]butan-1-one;5,5-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;5,5-dimethyl-2-piperidin-1-yl-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 160814645) has the molecular formula C107H124FN15O6S4 and a molecular weight of 1863.53 g/mol. Its IUPAC name is 2-[(2R)-2-(2,3-dihydro-1H-indol-3-ylmethyl)piperidin-1-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one;4-(dimethylamino)-1-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]butan-1-one;5,5-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;5,5-dimethyl-2-piperidin-1-yl-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-[(2R)-2-(2,3-dihydro-1H-indol-3-ylmethyl)piperidin-1-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one;4-(dimethylamino)-1-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]butan-1-one;5,5-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;5,5-dimethyl-2-piperidin-1-yl-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID160814645
Molecular FormulaC107H124FN15O6S4
Molecular Weight1863.53 g/mol
Exact Mass1861.87
IUPAC Name2-[(2R)-2-(2,3-dihydro-1H-indol-3-ylmethyl)piperidin-1-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one;4-(dimethylamino)-1-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]butan-1-one;5,5-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;5,5-dimethyl-2-piperidin-1-yl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCCCC3)nc2C1.CC1(C)CC(=O)c2sc(N3CCCc4ccc(-c5ccccc5)cc43)nc2C1.CC1(C)CNC(=O)c2sc(N3CCCC[C@@H]3CC3CNc4ccccc43)nc2C1.CC1(C)Cc2nc(N3CCCc4ccc(-c5ccccc5)cc43)sc2C(=O)N1.CN(C)CCCC(=O)c1nc(-c2cc(F)cc3c2C=CC3)cc(N2CCOCC2)n1
InChIInChI=1S/C24H24N2OS.C23H27FN4O2.C23H30N4OS.C23H23N3OS.C14H20N2OS/c1-24(2)14-19-22(21(27)15-24)28-23(25-19)26-12-6-9-17-10-11-18(13-20(17)26)16-7-4-3-5-8-16;1-27(2)8-4-7-21(29)23-25-20(15-22(26-23)28-9-11-30-12-10-28)19-14-17(24)13-16-5-3-6-18(16)19;1-23(2)12-19-20(21(28)25-14-23)29-22(26-19)27-10-6-5-7-16(27)11-15-13-24-18-9-4-3-8-17(15)18;1-23(2)14-18-20(21(27)25-23)28-22(24-18)26-12-6-9-16-10-11-17(13-19(16)26)15-7-4-3-5-8-15;1-14(2)8-10-12(11(17)9-14)18-13(15-10)16-6-4-3-5-7-16/h3-5,7-8,10-11,13H,6,9,12,14-15H2,1-2H3;3,6,13-15H,4-5,7-12H2,1-2H3;3-4,8-9,15-16,24H,5-7,10-14H2,1-2H3,(H,25,28);3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,25,27);3-9H2,1-2H3/t;;15?,16-;;/m..1../s1
InChIKeySETAIOWKHYEPSG-OCQODQGKSA-N
XLogP21.92
TPSA227.45 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001863.53
LogP ≤ 521.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Analyze 2-[(2R)-2-(2,3-dihydro-1H-indol-3-ylmethyl)piperidin-1-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one;4-(dimethylamino)-1-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]butan-1-one;5,5-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;5,5-dimethyl-2-piperidin-1-yl-4,6-dihydro-1,3-benzothiazol-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(2,3-dihydro-1H-indol-3-ylmethyl)piperidin-1-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one;4-(dimethylamino)-1-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]butan-1-one;5,5-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;5,5-dimethyl-2-piperidin-1-yl-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 2-[(2R)-2-(2,3-dihydro-1H-indol-3-ylmethyl)piperidin-1-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one;4-(dimethylamino)-1-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]butan-1-one;5,5-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;5,5-dimethyl-2-piperidin-1-yl-4,6-dihydro-1,3-benzothiazol-7-one (CID 160814645) is 2-[(2R)-2-(2,3-dihydro-1H-indol-3-ylmethyl)piperidin-1-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one;4-(dimethylamino)-1-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]butan-1-one;5,5-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;5,5-dimethyl-2-piperidin-1-yl-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-[(2R)-2-(2,3-dihydro-1H-indol-3-ylmethyl)piperidin-1-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one;4-(dimethylamino)-1-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]butan-1-one;5,5-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;5,5-dimethyl-2-piperidin-1-yl-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 2-[(2R)-2-(2,3-dihydro-1H-indol-3-ylmethyl)piperidin-1-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one;4-(dimethylamino)-1-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]butan-1-one;5,5-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;5,5-dimethyl-2-piperidin-1-yl-4,6-dihydro-1,3-benzothiazol-7-one is CC1(C)CC(=O)c2sc(N3CCCCC3)nc2C1.CC1(C)CC(=O)c2sc(N3CCCc4ccc(-c5ccccc5)cc43)nc2C1.CC1(C)CNC(=O)c2sc(N3CCCC[C@@H]3CC3CNc4ccccc43)nc2C1.CC1(C)Cc2nc(N3CCCc4ccc(-c5ccccc5)cc43)sc2C(=O)N1.CN(C)CCCC(=O)c1nc(-c2cc(F)cc3c2C=CC3)cc(N2CCOCC2)n1.
What is the InChIKey of 2-[(2R)-2-(2,3-dihydro-1H-indol-3-ylmethyl)piperidin-1-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one;4-(dimethylamino)-1-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]butan-1-one;5,5-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;5,5-dimethyl-2-piperidin-1-yl-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is SETAIOWKHYEPSG-OCQODQGKSA-N. The full InChI is InChI=1S/C24H24N2OS.C23H27FN4O2.C23H30N4OS.C23H23N3OS.C14H20N2OS/c1-24(2)14-19-22(21(27)15-24)28-23(25-19)26-12-6-9-17-10-11-18(13-20(17)26)16-7-4-3-5-8-16;1-27(2)8-4-7-21(29)23-25-20(15-22(26-23)28-9-11-30-12-10-28)19-14-17(24)13-16-5-3-6-18(16)19;1-23(2)12-19-20(21(28)25-14-23)29-22(26-19)27-10-6-5-7-16(27)11-15-13-24-18-9-4-3-8-17(15)18;1-23(2)14-18-20(21(27)25-23)28-22(24-18)26-12-6-9-16-10-11-17(13-19(16)26)15-7-4-3-5-8-15;1-14(2)8-10-12(11(17)9-14)18-13(15-10)16-6-4-3-5-7-16/h3-5,7-8,10-11,13H,6,9,12,14-15H2,1-2H3;3,6,13-15H,4-5,7-12H2,1-2H3;3-4,8-9,15-16,24H,5-7,10-14H2,1-2H3,(H,25,28);3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,25,27);3-9H2,1-2H3/t;;15?,16-;;/m..1../s1.
What are the key properties of 2-[(2R)-2-(2,3-dihydro-1H-indol-3-ylmethyl)piperidin-1-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one;4-(dimethylamino)-1-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]butan-1-one;5,5-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;5,5-dimethyl-2-piperidin-1-yl-4,6-dihydro-1,3-benzothiazol-7-one?
2-[(2R)-2-(2,3-dihydro-1H-indol-3-ylmethyl)piperidin-1-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one;4-(dimethylamino)-1-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]butan-1-one;5,5-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;5,5-dimethyl-2-piperidin-1-yl-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 1863.53 g/mol, XLogP of 21.92, 15 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(2,3-dihydro-1H-indol-3-ylmethyl)piperidin-1-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one;4-(dimethylamino)-1-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]butan-1-one;5,5-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-(7-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;5,5-dimethyl-2-piperidin-1-yl-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 160814645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).