5-chloro-2-methoxy-N-[[(3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]benzamide

C26H26ClN3O3S — CID 67081367

About 5-chloro-2-methoxy-N-[[(3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]benzamide

5-chloro-2-methoxy-N-[[(3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]benzamide (PubChem CID 67081367) has the molecular formula C26H26ClN3O3S and a molecular weight of 496.03 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[[(3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 5-chloro-2-methoxy-N-[[(3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]benzamide
• PubChem CID: 67081367
• Molecular Formula: C26H26ClN3O3S
• Molecular Weight: 496.03 g/mol
• Exact Mass: 495.14
• IUPAC Name: 5-chloro-2-methoxy-N-[[(3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]benzamide
• SMILES: COc1ccc(Cl)cc1C(=O)NC[C@@H]1C[C@@H]2CC2N1C(=O)c1nc(C)sc1-c1cccc(C)c1
• InChI: InChI=1S/C26H26ClN3O3S/c1-14-5-4-6-16(9-14)24-23(29-15(2)34-24)26(32)30-19(10-17-11-21(17)30)13-28-25(31)20-12-18(27)7-8-22(20)33-3/h4-9,12,17,19,21H,10-11,13H2,1-3H3,(H,28,31)/t17-,19+,21?/m1/s1
• InChIKey: OCYCKUTUGVYYEM-VCPDFFEISA-N
• XLogP: 5.12
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.03
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[[(3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]benzamide?

The IUPAC name of 5-chloro-2-methoxy-N-[[(3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]benzamide (CID 67081367) is 5-chloro-2-methoxy-N-[[(3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]benzamide.

What is the SMILES notation for 5-chloro-2-methoxy-N-[[(3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]benzamide?

The canonical SMILES for 5-chloro-2-methoxy-N-[[(3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]benzamide is COc1ccc(Cl)cc1C(=O)NC[C@@H]1C[C@@H]2CC2N1C(=O)c1nc(C)sc1-c1cccc(C)c1.

What is the InChIKey of 5-chloro-2-methoxy-N-[[(3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]benzamide?

The InChIKey is OCYCKUTUGVYYEM-VCPDFFEISA-N. The full InChI is InChI=1S/C26H26ClN3O3S/c1-14-5-4-6-16(9-14)24-23(29-15(2)34-24)26(32)30-19(10-17-11-21(17)30)13-28-25(31)20-12-18(27)7-8-22(20)33-3/h4-9,12,17,19,21H,10-11,13H2,1-3H3,(H,28,31)/t17-,19+,21?/m1/s1.

What are the key properties of 5-chloro-2-methoxy-N-[[(3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]benzamide?

5-chloro-2-methoxy-N-[[(3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]benzamide has a molecular weight of 496.03 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-methoxy-N-[[(3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]benzamide is sourced from PubChem (CID 67081367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).