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

C28H29N5O4S — CID 3482926

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

N-[1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3482926) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is N-[1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-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-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 3482926
• Molecular Formula: C28H29N5O4S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.19
• IUPAC Name: N-[1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1C(NC(=O)c1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C28H29N5O4S/c1-4-33-26(25(17(2)3)30-27(35)20-10-12-22-23(14-20)37-16-36-22)31-32-28(33)38-15-24(34)29-21-11-9-18-7-5-6-8-19(18)13-21/h5-14,17,25H,4,15-16H2,1-3H3,(H,29,34)(H,30,35)
• InChIKey: IDPYJEPAMOLXOX-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-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-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide (CID 3482926) is N-[1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-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-(naphthalen-2-ylamino)-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-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide is CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1C(NC(=O)c1ccc2c(c1)OCO2)C(C)C.

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

The InChIKey is IDPYJEPAMOLXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4S/c1-4-33-26(25(17(2)3)30-27(35)20-10-12-22-23(14-20)37-16-36-22)31-32-28(33)38-15-24(34)29-21-11-9-18-7-5-6-8-19(18)13-21/h5-14,17,25H,4,15-16H2,1-3H3,(H,29,34)(H,30,35).

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

N-[1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 531.64 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3482926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).