N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide

C26H30ClN5O4S — CID 124553586

About N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide

N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide (PubChem CID 124553586) has the molecular formula C26H30ClN5O4S and a molecular weight of 544.08 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
• PubChem CID: 124553586
• Molecular Formula: C26H30ClN5O4S
• Molecular Weight: 544.08 g/mol
• Exact Mass: 543.17
• IUPAC Name: N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C
• InChI: InChI=1S/C26H30ClN5O4S/c1-6-13-32-24(23(16(2)3)29-25(34)17-7-10-19(35-4)11-8-17)30-31-26(32)37-15-22(33)28-20-14-18(27)9-12-21(20)36-5/h6-12,14,16,23H,1,13,15H2,2-5H3,(H,28,33)(H,29,34)/t23-/m0/s1
• InChIKey: AUODNMCKUARXFE-QHCPKHFHSA-N
• XLogP: 4.99
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.08
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide?

The IUPAC name of N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide (CID 124553586) is N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide.

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

The canonical SMILES for N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide is C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C.

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

The InChIKey is AUODNMCKUARXFE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30ClN5O4S/c1-6-13-32-24(23(16(2)3)29-25(34)17-7-10-19(35-4)11-8-17)30-31-26(32)37-15-22(33)28-20-14-18(27)9-12-21(20)36-5/h6-12,14,16,23H,1,13,15H2,2-5H3,(H,28,33)(H,29,34)/t23-/m0/s1.

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

N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide has a molecular weight of 544.08 g/mol, XLogP of 4.99, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide is sourced from PubChem (CID 124553586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).