6-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-hydroxyhexanamide

C25H29ClN6O3S — CID 171795181

About 6-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-hydroxyhexanamide

6-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-hydroxyhexanamide (PubChem CID 171795181) has the molecular formula C25H29ClN6O3S and a molecular weight of 529.07 g/mol. Its IUPAC name is 6-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-hydroxyhexanamide.

Molecular Properties

• Compound Name: 6-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-hydroxyhexanamide
• PubChem CID: 171795181
• Molecular Formula: C25H29ClN6O3S
• Molecular Weight: 529.07 g/mol
• Exact Mass: 528.17
• IUPAC Name: 6-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-hydroxyhexanamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCC(=O)NO)c1nnc(C)n1-2
• InChI: InChI=1S/C25H29ClN6O3S/c1-14-15(2)36-25-22(14)23(17-8-10-18(26)11-9-17)28-19(24-30-29-16(3)32(24)25)13-21(34)27-12-6-4-5-7-20(33)31-35/h8-11,19,35H,4-7,12-13H2,1-3H3,(H,27,34)(H,31,33)/t19-/m0/s1
• InChIKey: VNDOXQRJACDUHB-IBGZPJMESA-N
• XLogP: 4.37
• TPSA: 121.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.07
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-hydroxyhexanamide?

The IUPAC name of 6-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-hydroxyhexanamide (CID 171795181) is 6-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-hydroxyhexanamide.

What is the SMILES notation for 6-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-hydroxyhexanamide?

The canonical SMILES for 6-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-hydroxyhexanamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCC(=O)NO)c1nnc(C)n1-2.

What is the InChIKey of 6-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-hydroxyhexanamide?

The InChIKey is VNDOXQRJACDUHB-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29ClN6O3S/c1-14-15(2)36-25-22(14)23(17-8-10-18(26)11-9-17)28-19(24-30-29-16(3)32(24)25)13-21(34)27-12-6-4-5-7-20(33)31-35/h8-11,19,35H,4-7,12-13H2,1-3H3,(H,27,34)(H,31,33)/t19-/m0/s1.

What are the key properties of 6-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-hydroxyhexanamide?

6-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-hydroxyhexanamide has a molecular weight of 529.07 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-hydroxyhexanamide is sourced from PubChem (CID 171795181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).