N-[(1R)-1-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide

C21H21N5O4S — CID 40990075

About N-[(1R)-1-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide

N-[(1R)-1-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 40990075) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 40990075
• Molecular Formula: C21H21N5O4S
• Molecular Weight: 439.50 g/mol
• Exact Mass: 439.13
• IUPAC Name: N-[(1R)-1-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1C
• InChI: InChI=1S/C21H21N5O4S/c1-13(22-20(28)14-6-4-3-5-7-14)19-24-25-21(26(19)2)31-11-18(27)23-15-8-9-16-17(10-15)30-12-29-16/h3-10,13H,11-12H2,1-2H3,(H,22,28)(H,23,27)/t13-/m1/s1
• InChIKey: XYYQAFOEZWSDSY-CYBMUJFWSA-N
• XLogP: 2.77
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.50
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of N-[(1R)-1-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 40990075) is N-[(1R)-1-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for N-[(1R)-1-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for N-[(1R)-1-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1C.

What is the InChIKey of N-[(1R)-1-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is XYYQAFOEZWSDSY-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-13(22-20(28)14-6-4-3-5-7-14)19-24-25-21(26(19)2)31-11-18(27)23-15-8-9-16-17(10-15)30-12-29-16/h3-10,13H,11-12H2,1-2H3,(H,22,28)(H,23,27)/t13-/m1/s1.

What are the key properties of N-[(1R)-1-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?

N-[(1R)-1-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 439.50 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 40990075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).