N-[(1R,4R)-4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-methylcyclohexyl]quinoline-5-carboxamide

C27H32F2N4O2S — CID 145451333

About N-[(1R,4R)-4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-methylcyclohexyl]quinoline-5-carboxamide

N-[(1R,4R)-4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-methylcyclohexyl]quinoline-5-carboxamide (PubChem CID 145451333) has the molecular formula C27H32F2N4O2S and a molecular weight of 514.64 g/mol. Its IUPAC name is N-[(1R,4R)-4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-methylcyclohexyl]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,4R)-4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-methylcyclohexyl]quinoline-5-carboxamide
• PubChem CID: 145451333
• Molecular Formula: C27H32F2N4O2S
• Molecular Weight: 514.64 g/mol
• Exact Mass: 514.22
• IUPAC Name: N-[(1R,4R)-4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-methylcyclohexyl]quinoline-5-carboxamide
• SMILES: CC1C[C@H](NC(=O)c2cccc3ncccc23)CC[C@@H]1CCN1CCc2sc(OCC(F)F)nc2C1
• InChI: InChI=1S/C27H32F2N4O2S/c1-17-14-19(31-26(34)21-4-2-6-22-20(21)5-3-11-30-22)8-7-18(17)9-12-33-13-10-24-23(15-33)32-27(36-24)35-16-25(28)29/h2-6,11,17-19,25H,7-10,12-16H2,1H3,(H,31,34)/t17?,18-,19-/m1/s1
• InChIKey: ARZZSGMJUYPPEO-OMKBGSMGSA-N
• XLogP: 5.32
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.64
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R,4R)-4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-methylcyclohexyl]quinoline-5-carboxamide?

The IUPAC name of N-[(1R,4R)-4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-methylcyclohexyl]quinoline-5-carboxamide (CID 145451333) is N-[(1R,4R)-4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-methylcyclohexyl]quinoline-5-carboxamide.

What is the SMILES notation for N-[(1R,4R)-4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-methylcyclohexyl]quinoline-5-carboxamide?

The canonical SMILES for N-[(1R,4R)-4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-methylcyclohexyl]quinoline-5-carboxamide is CC1C[C@H](NC(=O)c2cccc3ncccc23)CC[C@@H]1CCN1CCc2sc(OCC(F)F)nc2C1.

What is the InChIKey of N-[(1R,4R)-4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-methylcyclohexyl]quinoline-5-carboxamide?

The InChIKey is ARZZSGMJUYPPEO-OMKBGSMGSA-N. The full InChI is InChI=1S/C27H32F2N4O2S/c1-17-14-19(31-26(34)21-4-2-6-22-20(21)5-3-11-30-22)8-7-18(17)9-12-33-13-10-24-23(15-33)32-27(36-24)35-16-25(28)29/h2-6,11,17-19,25H,7-10,12-16H2,1H3,(H,31,34)/t17?,18-,19-/m1/s1.

What are the key properties of N-[(1R,4R)-4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-methylcyclohexyl]quinoline-5-carboxamide?

N-[(1R,4R)-4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-methylcyclohexyl]quinoline-5-carboxamide has a molecular weight of 514.64 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,4R)-4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-methylcyclohexyl]quinoline-5-carboxamide is sourced from PubChem (CID 145451333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).