(1R,5S)-7-[2-[3-(2-chloro-3,6-difluorophenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C32H35ClF2N4O3S — CID 11585392

About (1R,5S)-7-[2-[3-(2-chloro-3,6-difluorophenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(1R,5S)-7-[2-[3-(2-chloro-3,6-difluorophenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 11585392) has the molecular formula C32H35ClF2N4O3S and a molecular weight of 629.17 g/mol. Its IUPAC name is (1R,5S)-7-[2-[3-(2-chloro-3,6-difluorophenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

• Compound Name: (1R,5S)-7-[2-[3-(2-chloro-3,6-difluorophenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• PubChem CID: 11585392
• Molecular Formula: C32H35ClF2N4O3S
• Molecular Weight: 629.17 g/mol
• Exact Mass: 628.21
• IUPAC Name: (1R,5S)-7-[2-[3-(2-chloro-3,6-difluorophenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• SMILES: COc1cccc(CN(C(=O)C2=C(c3cnc(CCCOc4c(F)ccc(F)c4Cl)s3)C[C@@H]3CNC[C@H]2N3)C2CC2)c1C
• InChI: InChI=1S/C32H35ClF2N4O3S/c1-18-19(5-3-6-26(18)41-2)17-39(21-8-9-21)32(40)29-22(13-20-14-36-15-25(29)38-20)27-16-37-28(43-27)7-4-12-42-31-24(35)11-10-23(34)30(31)33/h3,5-6,10-11,16,20-21,25,36,38H,4,7-9,12-15,17H2,1-2H3/t20-,25-/m1/s1
• InChIKey: ZHVYPNOIGNAVJT-CJFMBICVSA-N
• XLogP: 5.68
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.17
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-7-[2-[3-(2-chloro-3,6-difluorophenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The IUPAC name of (1R,5S)-7-[2-[3-(2-chloro-3,6-difluorophenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 11585392) is (1R,5S)-7-[2-[3-(2-chloro-3,6-difluorophenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

What is the SMILES notation for (1R,5S)-7-[2-[3-(2-chloro-3,6-difluorophenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The canonical SMILES for (1R,5S)-7-[2-[3-(2-chloro-3,6-difluorophenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is COc1cccc(CN(C(=O)C2=C(c3cnc(CCCOc4c(F)ccc(F)c4Cl)s3)C[C@@H]3CNC[C@H]2N3)C2CC2)c1C.

What is the InChIKey of (1R,5S)-7-[2-[3-(2-chloro-3,6-difluorophenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The InChIKey is ZHVYPNOIGNAVJT-CJFMBICVSA-N. The full InChI is InChI=1S/C32H35ClF2N4O3S/c1-18-19(5-3-6-26(18)41-2)17-39(21-8-9-21)32(40)29-22(13-20-14-36-15-25(29)38-20)27-16-37-28(43-27)7-4-12-42-31-24(35)11-10-23(34)30(31)33/h3,5-6,10-11,16,20-21,25,36,38H,4,7-9,12-15,17H2,1-2H3/t20-,25-/m1/s1.

What are the key properties of (1R,5S)-7-[2-[3-(2-chloro-3,6-difluorophenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

(1R,5S)-7-[2-[3-(2-chloro-3,6-difluorophenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 629.17 g/mol, XLogP of 5.68, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-7-[2-[3-(2-chloro-3,6-difluorophenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 11585392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).