N-[1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide

C25H29N5O5S — CID 4045084

About N-[1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide

N-[1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 4045084) has the molecular formula C25H29N5O5S and a molecular weight of 511.60 g/mol. Its IUPAC name is N-[1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 4045084
• Molecular Formula: C25H29N5O5S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.19
• IUPAC Name: N-[1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1C(NC(=O)c1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C25H29N5O5S/c1-5-30-23(22(15(2)3)27-24(32)16-9-10-19-20(11-16)35-14-34-19)28-29-25(30)36-13-21(31)26-17-7-6-8-18(12-17)33-4/h6-12,15,22H,5,13-14H2,1-4H3,(H,26,31)(H,27,32)
• InChIKey: HOCIRRWFOYODEW-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 116.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide (CID 4045084) is N-[1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide is CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1C(NC(=O)c1ccc2c(c1)OCO2)C(C)C.

What is the InChIKey of N-[1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is HOCIRRWFOYODEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5S/c1-5-30-23(22(15(2)3)27-24(32)16-9-10-19-20(11-16)35-14-34-19)28-29-25(30)36-13-21(31)26-17-7-6-8-18(12-17)33-4/h6-12,15,22H,5,13-14H2,1-4H3,(H,26,31)(H,27,32).

What are the key properties of N-[1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide?

N-[1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 511.60 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4045084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).