2-chloro-6-(trifluoromethyl)-1,3-benzothiazole;7,7-dimethyl-5-piperidin-4-ylpyrrolo[2,3-b]pyrazin-6-one;7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one

C42H41ClF6N10O2S2 — CID 158430202

IUPAC2-chloro-6-(trifluoromethyl)-1,3-benzothiazole;7,7-dimethyl-5-piperidin-4-ylpyrrolo[2,3-b]pyrazin-6-one;7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one
SMILESCC1(C)C(=O)N(C2CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c2nccnc21.CC1(C)C(=O)N(C2CCNCC2)c2nccnc21.FC(F)(F)c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C21H20F3N5OS.C13H18N4O.C8H3ClF3NS/c1-20(2)16-17(26-8-7-25-16)29(18(20)30)13-5-9-28(10-6-13)19-27-14-4-3-12(21(22,23)24)11-15(14)31-19;1-13(2)10-11(16-8-7-15-10)17(12(13)18)9-3-5-14-6-4-9;9-7-13-5-2-1-4(8(10,11)12)3-6(5)14-7/h3-4,7-8,11,13H,5-6,9-10H2,1-2H3;7-9,14H,3-6H2,1-2H3;1-3H
InChIKeyHBOGNQHQGCYHJA-UHFFFAOYSA-N
MW931.43 g/mol
LogP9.22
Rot. Bonds3

About 2-chloro-6-(trifluoromethyl)-1,3-benzothiazole;7,7-dimethyl-5-piperidin-4-ylpyrrolo[2,3-b]pyrazin-6-one;7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one

2-chloro-6-(trifluoromethyl)-1,3-benzothiazole;7,7-dimethyl-5-piperidin-4-ylpyrrolo[2,3-b]pyrazin-6-one;7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one (PubChem CID 158430202) has the molecular formula C42H41ClF6N10O2S2 and a molecular weight of 931.43 g/mol. Its IUPAC name is 2-chloro-6-(trifluoromethyl)-1,3-benzothiazole;7,7-dimethyl-5-piperidin-4-ylpyrrolo[2,3-b]pyrazin-6-one;7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one.

Molecular Properties

Compound Name2-chloro-6-(trifluoromethyl)-1,3-benzothiazole;7,7-dimethyl-5-piperidin-4-ylpyrrolo[2,3-b]pyrazin-6-one;7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one
PubChem CID158430202
Molecular FormulaC42H41ClF6N10O2S2
Molecular Weight931.43 g/mol
Exact Mass930.24
IUPAC Name2-chloro-6-(trifluoromethyl)-1,3-benzothiazole;7,7-dimethyl-5-piperidin-4-ylpyrrolo[2,3-b]pyrazin-6-one;7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one
SMILESCC1(C)C(=O)N(C2CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c2nccnc21.CC1(C)C(=O)N(C2CCNCC2)c2nccnc21.FC(F)(F)c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C21H20F3N5OS.C13H18N4O.C8H3ClF3NS/c1-20(2)16-17(26-8-7-25-16)29(18(20)30)13-5-9-28(10-6-13)19-27-14-4-3-12(21(22,23)24)11-15(14)31-19;1-13(2)10-11(16-8-7-15-10)17(12(13)18)9-3-5-14-6-4-9;9-7-13-5-2-1-4(8(10,11)12)3-6(5)14-7/h3-4,7-8,11,13H,5-6,9-10H2,1-2H3;7-9,14H,3-6H2,1-2H3;1-3H
InChIKeyHBOGNQHQGCYHJA-UHFFFAOYSA-N
XLogP9.22
TPSA133.23 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.43
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-chloro-6-(trifluoromethyl)-1,3-benzothiazole;7,7-dimethyl-5-piperidin-4-ylpyrrolo[2,3-b]pyrazin-6-one;7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one with MolForge

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Related Compounds

3-(1,3-Benzothiazol-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 119099046
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 172419719
7,7-Dimethyl-5-(1-(6-(trifluoromethyl)benzo[D]thiazol-2-YL)piperidin-4-YL)-5H-pyrrolo[2,3-B]pyrazin-6(7H)-one
CID 86694264
4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide
CID 91076188
4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 123699528
(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 158004527
3-amino-5-[5-fluoro-4-[(2R)-2-[1-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidin-1-yl]pyrimidin-2-yl]-1H-pyridin-2-one;(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 158757397
(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(6-propyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide;(2R)-2-methyl-N-[6-(2-methylpropyl)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 159660604
(2R)-N-(1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 160740888
1-(3-aminocyclobutyl)-3,3,5-trifluoropyrrolo[2,3-b]pyridin-2-one;1-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]-3,3,5-trifluoropyrrolo[2,3-b]pyridin-2-one;tert-butyl N-[3-(3,3,5-trifluoro-2-oxopyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]carbamate;5-fluoropyridin-2-amine;3,3,5-trifluoro-1H-pyrrolo[2,3-b]pyridin-2-one;hydrochloride
CID 161585738
8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(2,6-dimethyl-4-pyridinyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(2,6-dimethyl-4-pyridinyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(6-methyl-3-pyridinyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;N-[5-[(1R)-1-[2,4-dioxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-1,3-thiazol-2-yl]acetamide;N-[5-[(1S)-1-[2,4-dioxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 161989779
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[2-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-4-pyridinyl]-1-pyridin-3-ylpiperidine-3-carboxamide
CID 171529815

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(trifluoromethyl)-1,3-benzothiazole;7,7-dimethyl-5-piperidin-4-ylpyrrolo[2,3-b]pyrazin-6-one;7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one?
The IUPAC name of 2-chloro-6-(trifluoromethyl)-1,3-benzothiazole;7,7-dimethyl-5-piperidin-4-ylpyrrolo[2,3-b]pyrazin-6-one;7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one (CID 158430202) is 2-chloro-6-(trifluoromethyl)-1,3-benzothiazole;7,7-dimethyl-5-piperidin-4-ylpyrrolo[2,3-b]pyrazin-6-one;7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one.
What is the SMILES notation for 2-chloro-6-(trifluoromethyl)-1,3-benzothiazole;7,7-dimethyl-5-piperidin-4-ylpyrrolo[2,3-b]pyrazin-6-one;7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one?
The canonical SMILES for 2-chloro-6-(trifluoromethyl)-1,3-benzothiazole;7,7-dimethyl-5-piperidin-4-ylpyrrolo[2,3-b]pyrazin-6-one;7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one is CC1(C)C(=O)N(C2CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c2nccnc21.CC1(C)C(=O)N(C2CCNCC2)c2nccnc21.FC(F)(F)c1ccc2nc(Cl)sc2c1.
What is the InChIKey of 2-chloro-6-(trifluoromethyl)-1,3-benzothiazole;7,7-dimethyl-5-piperidin-4-ylpyrrolo[2,3-b]pyrazin-6-one;7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one?
The InChIKey is HBOGNQHQGCYHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5OS.C13H18N4O.C8H3ClF3NS/c1-20(2)16-17(26-8-7-25-16)29(18(20)30)13-5-9-28(10-6-13)19-27-14-4-3-12(21(22,23)24)11-15(14)31-19;1-13(2)10-11(16-8-7-15-10)17(12(13)18)9-3-5-14-6-4-9;9-7-13-5-2-1-4(8(10,11)12)3-6(5)14-7/h3-4,7-8,11,13H,5-6,9-10H2,1-2H3;7-9,14H,3-6H2,1-2H3;1-3H.
What are the key properties of 2-chloro-6-(trifluoromethyl)-1,3-benzothiazole;7,7-dimethyl-5-piperidin-4-ylpyrrolo[2,3-b]pyrazin-6-one;7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one?
2-chloro-6-(trifluoromethyl)-1,3-benzothiazole;7,7-dimethyl-5-piperidin-4-ylpyrrolo[2,3-b]pyrazin-6-one;7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one has a molecular weight of 931.43 g/mol, XLogP of 9.22, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(trifluoromethyl)-1,3-benzothiazole;7,7-dimethyl-5-piperidin-4-ylpyrrolo[2,3-b]pyrazin-6-one;7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one is sourced from PubChem (CID 158430202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).