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

C25H28ClN5O3S — CID 126348594

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

N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 126348594) has the molecular formula C25H28ClN5O3S and a molecular weight of 514.05 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• PubChem CID: 126348594
• Molecular Formula: C25H28ClN5O3S
• Molecular Weight: 514.05 g/mol
• Exact Mass: 513.16
• IUPAC Name: N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@H](NC(=O)c1ccccc1)C(C)C
• InChI: InChI=1S/C25H28ClN5O3S/c1-5-13-31-23(22(16(2)3)28-24(33)17-9-7-6-8-10-17)29-30-25(31)35-15-21(32)27-19-14-18(26)11-12-20(19)34-4/h5-12,14,16,22H,1,13,15H2,2-4H3,(H,27,32)(H,28,33)/t22-/m1/s1
• InChIKey: GPOWVXARSWGVSN-JOCHJYFZSA-N
• XLogP: 4.98
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.05
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 126348594) is N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

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

The canonical SMILES for N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@H](NC(=O)c1ccccc1)C(C)C.

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

The InChIKey is GPOWVXARSWGVSN-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28ClN5O3S/c1-5-13-31-23(22(16(2)3)28-24(33)17-9-7-6-8-10-17)29-30-25(31)35-15-21(32)27-19-14-18(26)11-12-20(19)34-4/h5-12,14,16,22H,1,13,15H2,2-4H3,(H,27,32)(H,28,33)/t22-/m1/s1.

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

N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 514.05 g/mol, XLogP of 4.98, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 126348594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).