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

C26H30ClN5O2S — CID 126362063

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

N-[(1S)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide (PubChem CID 126362063) has the molecular formula C26H30ClN5O2S and a molecular weight of 512.08 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
• PubChem CID: 126362063
• Molecular Formula: C26H30ClN5O2S
• Molecular Weight: 512.08 g/mol
• Exact Mass: 511.18
• IUPAC Name: N-[(1S)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
• SMILES: C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C26H30ClN5O2S/c1-4-14-32-24(22(15-18(2)3)29-25(34)20-12-8-9-13-21(20)27)30-31-26(32)35-17-23(33)28-16-19-10-6-5-7-11-19/h4-13,18,22H,1,14-17H2,2-3H3,(H,28,33)(H,29,34)/t22-/m0/s1
• InChIKey: HMOGJXHAZHXWDX-QFIPXVFZSA-N
• XLogP: 5.04
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.08
LogP ≤ 5	5.04
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 N-[(1S)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide?

The IUPAC name of N-[(1S)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide (CID 126362063) is N-[(1S)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide.

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

The canonical SMILES for N-[(1S)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide is C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl.

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

The InChIKey is HMOGJXHAZHXWDX-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30ClN5O2S/c1-4-14-32-24(22(15-18(2)3)29-25(34)20-12-8-9-13-21(20)27)30-31-26(32)35-17-23(33)28-16-19-10-6-5-7-11-19/h4-13,18,22H,1,14-17H2,2-3H3,(H,28,33)(H,29,34)/t22-/m0/s1.

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

N-[(1S)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide has a molecular weight of 512.08 g/mol, XLogP of 5.04, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide is sourced from PubChem (CID 126362063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).