N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-formyl-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[2-(4,4-difluorocyclohexyl)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide

C37H33ClF4N4O4S — CID 175713966

About N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-formyl-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[2-(4,4-difluorocyclohexyl)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide

N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-formyl-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[2-(4,4-difluorocyclohexyl)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide (PubChem CID 175713966) has the molecular formula C37H33ClF4N4O4S and a molecular weight of 741.21 g/mol. Its IUPAC name is N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-formyl-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[2-(4,4-difluorocyclohexyl)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-formyl-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[2-(4,4-difluorocyclohexyl)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide
• PubChem CID: 175713966
• Molecular Formula: C37H33ClF4N4O4S
• Molecular Weight: 741.21 g/mol
• Exact Mass: 740.18
• IUPAC Name: N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-formyl-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[2-(4,4-difluorocyclohexyl)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide
• SMILES: Cc1c(-c2nc3cc(C=O)c(OC(F)F)cc3o2)cccc1-c1cccc(NC(=O)c2nc3c(s2)CCN(CCC2CCC(F)(F)CC2)C3)c1Cl
• InChI: InChI=1S/C37H33ClF4N4O4S/c1-20-23(4-2-5-24(20)34-44-27-16-22(19-47)29(50-36(39)40)17-30(27)49-34)25-6-3-7-26(32(25)38)43-33(48)35-45-28-18-46(15-11-31(28)51-35)14-10-21-8-12-37(41,42)13-9-21/h2-7,16-17,19,21,36H,8-15,18H2,1H3,(H,43,48)
• InChIKey: MDCLBPWCCZDQFD-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.21
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-formyl-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[2-(4,4-difluorocyclohexyl)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide?

The IUPAC name of N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-formyl-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[2-(4,4-difluorocyclohexyl)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide (CID 175713966) is N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-formyl-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[2-(4,4-difluorocyclohexyl)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide.

What is the SMILES notation for N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-formyl-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[2-(4,4-difluorocyclohexyl)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide?

The canonical SMILES for N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-formyl-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[2-(4,4-difluorocyclohexyl)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide is Cc1c(-c2nc3cc(C=O)c(OC(F)F)cc3o2)cccc1-c1cccc(NC(=O)c2nc3c(s2)CCN(CCC2CCC(F)(F)CC2)C3)c1Cl.

What is the InChIKey of N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-formyl-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[2-(4,4-difluorocyclohexyl)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide?

The InChIKey is MDCLBPWCCZDQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33ClF4N4O4S/c1-20-23(4-2-5-24(20)34-44-27-16-22(19-47)29(50-36(39)40)17-30(27)49-34)25-6-3-7-26(32(25)38)43-33(48)35-45-28-18-46(15-11-31(28)51-35)14-10-21-8-12-37(41,42)13-9-21/h2-7,16-17,19,21,36H,8-15,18H2,1H3,(H,43,48).

What are the key properties of N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-formyl-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[2-(4,4-difluorocyclohexyl)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide?

N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-formyl-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[2-(4,4-difluorocyclohexyl)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide has a molecular weight of 741.21 g/mol, XLogP of 9.82, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-formyl-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[2-(4,4-difluorocyclohexyl)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide is sourced from PubChem (CID 175713966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).