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

C31H33ClF2N4O4S — CID 66784224

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

(5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-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 66784224) has the molecular formula C31H33ClF2N4O4S and a molecular weight of 631.15 g/mol. Its IUPAC name is (5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-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: (5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-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: 66784224
• Molecular Formula: C31H33ClF2N4O4S
• Molecular Weight: 631.15 g/mol
• Exact Mass: 630.19
• IUPAC Name: (5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-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(OCCOc4c(F)ccc(F)c4Cl)s3)CC3CNC[C@H]2N3)C2CC2)c1C
• InChI: InChI=1S/C31H33ClF2N4O4S/c1-17-18(4-3-5-25(17)40-2)16-38(20-6-7-20)30(39)27-21(12-19-13-35-14-24(27)37-19)26-15-36-31(43-26)42-11-10-41-29-23(34)9-8-22(33)28(29)32/h3-5,8-9,15,19-20,24,35,37H,6-7,10-14,16H2,1-2H3/t19?,24-/m1/s1
• InChIKey: RJPSVOSGYGEQFI-JKSFWZLDSA-N
• XLogP: 5.13
• TPSA: 84.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.15
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 (5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-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 (5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-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 66784224) is (5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-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 (5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-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 (5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-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(OCCOc4c(F)ccc(F)c4Cl)s3)CC3CNC[C@H]2N3)C2CC2)c1C.

What is the InChIKey of (5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-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 RJPSVOSGYGEQFI-JKSFWZLDSA-N. The full InChI is InChI=1S/C31H33ClF2N4O4S/c1-17-18(4-3-5-25(17)40-2)16-38(20-6-7-20)30(39)27-21(12-19-13-35-14-24(27)37-19)26-15-36-31(43-26)42-11-10-41-29-23(34)9-8-22(33)28(29)32/h3-5,8-9,15,19-20,24,35,37H,6-7,10-14,16H2,1-2H3/t19?,24-/m1/s1.

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

(5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-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 631.15 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-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 66784224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).