4-[[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-hydroxybenzamide

C26H23ClN6O3S — CID 154716332

IUPAC4-[[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-hydroxybenzamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(C(=O)NO)cc1)c1nnc(C)n1-2
InChIInChI=1S/C26H23ClN6O3S/c1-13-14(2)37-26-22(13)23(16-4-8-18(27)9-5-16)29-20(24-31-30-15(3)33(24)26)12-21(34)28-19-10-6-17(7-11-19)25(35)32-36/h4-11,20,36H,12H2,1-3H3,(H,28,34)(H,32,35)/t20-/m0/s1
InChIKeyJBPWXWQIGDWQHR-FQEVSTJZSA-N
MW535.03 g/mol
LogP4.95
Rot. Bonds5

About 4-[[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-hydroxybenzamide

4-[[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-hydroxybenzamide (PubChem CID 154716332) has the molecular formula C26H23ClN6O3S and a molecular weight of 535.03 g/mol. Its IUPAC name is 4-[[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-hydroxybenzamide.

Molecular Properties

Compound Name4-[[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-hydroxybenzamide
PubChem CID154716332
Molecular FormulaC26H23ClN6O3S
Molecular Weight535.03 g/mol
Exact Mass534.12
IUPAC Name4-[[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-hydroxybenzamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(C(=O)NO)cc1)c1nnc(C)n1-2
InChIInChI=1S/C26H23ClN6O3S/c1-13-14(2)37-26-22(13)23(16-4-8-18(27)9-5-16)29-20(24-31-30-15(3)33(24)26)12-21(34)28-19-10-6-17(7-11-19)25(35)32-36/h4-11,20,36H,12H2,1-3H3,(H,28,34)(H,32,35)/t20-/m0/s1
InChIKeyJBPWXWQIGDWQHR-FQEVSTJZSA-N
XLogP4.95
TPSA121.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.03
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[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-hydroxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[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-hydroxybenzamide?
The IUPAC name of 4-[[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-hydroxybenzamide (CID 154716332) is 4-[[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-hydroxybenzamide.
What is the SMILES notation for 4-[[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-hydroxybenzamide?
The canonical SMILES for 4-[[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-hydroxybenzamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(C(=O)NO)cc1)c1nnc(C)n1-2.
What is the InChIKey of 4-[[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-hydroxybenzamide?
The InChIKey is JBPWXWQIGDWQHR-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H23ClN6O3S/c1-13-14(2)37-26-22(13)23(16-4-8-18(27)9-5-16)29-20(24-31-30-15(3)33(24)26)12-21(34)28-19-10-6-17(7-11-19)25(35)32-36/h4-11,20,36H,12H2,1-3H3,(H,28,34)(H,32,35)/t20-/m0/s1.
What are the key properties of 4-[[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-hydroxybenzamide?
4-[[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-hydroxybenzamide has a molecular weight of 535.03 g/mol, XLogP of 4.95, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[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-hydroxybenzamide is sourced from PubChem (CID 154716332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).