2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methyl-1H-benzimidazol-4-yl)ethanone

C27H34F2N4O2S — CID 159738669

IUPAC2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methyl-1H-benzimidazol-4-yl)ethanone
SMILESCc1nc2c(C(=O)CC3CCC(CCN4CCc5sc(OCC(C)(F)F)nc5C4)CC3)cccc2[nH]1
InChIInChI=1S/C27H34F2N4O2S/c1-17-30-21-5-3-4-20(25(21)31-17)23(34)14-19-8-6-18(7-9-19)10-12-33-13-11-24-22(15-33)32-26(36-24)35-16-27(2,28)29/h3-5,18-19H,6-16H2,1-2H3,(H,30,31)
InChIKeyNCDWKLAQQQKXFH-UHFFFAOYSA-N
MW516.66 g/mol
LogP6.19
Rot. Bonds9

About 2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methyl-1H-benzimidazol-4-yl)ethanone

2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methyl-1H-benzimidazol-4-yl)ethanone (PubChem CID 159738669) has the molecular formula C27H34F2N4O2S and a molecular weight of 516.66 g/mol. Its IUPAC name is 2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methyl-1H-benzimidazol-4-yl)ethanone.

Molecular Properties

Compound Name2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methyl-1H-benzimidazol-4-yl)ethanone
PubChem CID159738669
Molecular FormulaC27H34F2N4O2S
Molecular Weight516.66 g/mol
Exact Mass516.24
IUPAC Name2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methyl-1H-benzimidazol-4-yl)ethanone
SMILESCc1nc2c(C(=O)CC3CCC(CCN4CCc5sc(OCC(C)(F)F)nc5C4)CC3)cccc2[nH]1
InChIInChI=1S/C27H34F2N4O2S/c1-17-30-21-5-3-4-20(25(21)31-17)23(34)14-19-8-6-18(7-9-19)10-12-33-13-11-24-22(15-33)32-26(36-24)35-16-27(2,28)29/h3-5,18-19H,6-16H2,1-2H3,(H,30,31)
InChIKeyNCDWKLAQQQKXFH-UHFFFAOYSA-N
XLogP6.19
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methyl-1H-benzimidazol-4-yl)ethanone with MolForge

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Related Compounds

N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 25070574
2-(7-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxamide
CID 141466125
6-fluoro-2-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide
CID 141466167
2-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide
CID 141466171
2-(5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide
CID 141466203
6-fluoro-2-[7-(2-methylpropyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide
CID 141466205
6-fluoro-2-(7-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide
CID 141466206
6-fluoro-2-(7-propyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide
CID 141466229
2-(5-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide
CID 141466233
6-fluoro-2-(5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide
CID 141466238
1-[2-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-3H-indol-2-one
CID 89726560
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-[2-(4-methylpiperazin-1-yl)phenyl]ethanone
CID 117740351

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methyl-1H-benzimidazol-4-yl)ethanone?
The IUPAC name of 2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methyl-1H-benzimidazol-4-yl)ethanone (CID 159738669) is 2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methyl-1H-benzimidazol-4-yl)ethanone.
What is the SMILES notation for 2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methyl-1H-benzimidazol-4-yl)ethanone?
The canonical SMILES for 2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methyl-1H-benzimidazol-4-yl)ethanone is Cc1nc2c(C(=O)CC3CCC(CCN4CCc5sc(OCC(C)(F)F)nc5C4)CC3)cccc2[nH]1.
What is the InChIKey of 2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methyl-1H-benzimidazol-4-yl)ethanone?
The InChIKey is NCDWKLAQQQKXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N4O2S/c1-17-30-21-5-3-4-20(25(21)31-17)23(34)14-19-8-6-18(7-9-19)10-12-33-13-11-24-22(15-33)32-26(36-24)35-16-27(2,28)29/h3-5,18-19H,6-16H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methyl-1H-benzimidazol-4-yl)ethanone?
2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methyl-1H-benzimidazol-4-yl)ethanone has a molecular weight of 516.66 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-(2-methyl-1H-benzimidazol-4-yl)ethanone is sourced from PubChem (CID 159738669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).