2-chloro-N-[(1S)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide

C27H32ClN5O2S — CID 126362249

About 2-chloro-N-[(1S)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide

2-chloro-N-[(1S)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (PubChem CID 126362249) has the molecular formula C27H32ClN5O2S and a molecular weight of 526.11 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(1S)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
• PubChem CID: 126362249
• Molecular Formula: C27H32ClN5O2S
• Molecular Weight: 526.11 g/mol
• Exact Mass: 525.20
• IUPAC Name: 2-chloro-N-[(1S)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C27H32ClN5O2S/c1-5-15-33-25(23(16-18(3)4)30-26(35)21-9-7-8-10-22(21)28)31-32-27(33)36-17-24(34)29-20-13-11-19(6-2)12-14-20/h5,7-14,18,23H,1,6,15-17H2,2-4H3,(H,29,34)(H,30,35)/t23-/m0/s1
• InChIKey: PHDKMEBJAAWJQB-QHCPKHFHSA-N
• XLogP: 5.93
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.11
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

The IUPAC name of 2-chloro-N-[(1S)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (CID 126362249) is 2-chloro-N-[(1S)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

What is the SMILES notation for 2-chloro-N-[(1S)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

The canonical SMILES for 2-chloro-N-[(1S)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl.

What is the InChIKey of 2-chloro-N-[(1S)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

The InChIKey is PHDKMEBJAAWJQB-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H32ClN5O2S/c1-5-15-33-25(23(16-18(3)4)30-26(35)21-9-7-8-10-22(21)28)31-32-27(33)36-17-24(34)29-20-13-11-19(6-2)12-14-20/h5,7-14,18,23H,1,6,15-17H2,2-4H3,(H,29,34)(H,30,35)/t23-/m0/s1.

What are the key properties of 2-chloro-N-[(1S)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

2-chloro-N-[(1S)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide has a molecular weight of 526.11 g/mol, XLogP of 5.93, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(1S)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is sourced from PubChem (CID 126362249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).