(1S,5R)-N-cyclopropyl-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C33H38Cl2N4O5S — CID 11671972

About (1S,5R)-N-cyclopropyl-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(1S,5R)-N-cyclopropyl-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 11671972) has the molecular formula C33H38Cl2N4O5S and a molecular weight of 673.66 g/mol. Its IUPAC name is (1S,5R)-N-cyclopropyl-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

• Compound Name: (1S,5R)-N-cyclopropyl-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• PubChem CID: 11671972
• Molecular Formula: C33H38Cl2N4O5S
• Molecular Weight: 673.66 g/mol
• Exact Mass: 672.19
• IUPAC Name: (1S,5R)-N-cyclopropyl-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-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(Cl)cc([C@@H](C)O)cc4Cl)s3)C[C@H]3CNC[C@@H]2N3)C2CC2)c1C
• InChI: InChI=1S/C33H38Cl2N4O5S/c1-18-20(5-4-6-28(18)42-3)17-39(23-7-8-23)32(41)30-24(13-22-14-36-15-27(30)38-22)29-16-37-33(45-29)44-10-9-43-31-25(34)11-21(19(2)40)12-26(31)35/h4-6,11-12,16,19,22-23,27,36,38,40H,7-10,13-15,17H2,1-3H3/t19-,22+,27+/m1/s1
• InChIKey: KKPYUQCFEXNZPU-SWGGMNADSA-N
• XLogP: 5.56
• TPSA: 105.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.66
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-cyclopropyl-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The IUPAC name of (1S,5R)-N-cyclopropyl-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 11671972) is (1S,5R)-N-cyclopropyl-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

What is the SMILES notation for (1S,5R)-N-cyclopropyl-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The canonical SMILES for (1S,5R)-N-cyclopropyl-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-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(Cl)cc([C@@H](C)O)cc4Cl)s3)C[C@H]3CNC[C@@H]2N3)C2CC2)c1C.

What is the InChIKey of (1S,5R)-N-cyclopropyl-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The InChIKey is KKPYUQCFEXNZPU-SWGGMNADSA-N. The full InChI is InChI=1S/C33H38Cl2N4O5S/c1-18-20(5-4-6-28(18)42-3)17-39(23-7-8-23)32(41)30-24(13-22-14-36-15-27(30)38-22)29-16-37-33(45-29)44-10-9-43-31-25(34)11-21(19(2)40)12-26(31)35/h4-6,11-12,16,19,22-23,27,36,38,40H,7-10,13-15,17H2,1-3H3/t19-,22+,27+/m1/s1.

What are the key properties of (1S,5R)-N-cyclopropyl-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

(1S,5R)-N-cyclopropyl-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 673.66 g/mol, XLogP of 5.56, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-N-cyclopropyl-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 11671972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).