2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(1R)-1-cyclopropylethyl]pyridine-3-carboxamide

C20H21N3O4S — CID 41131010

About 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(1R)-1-cyclopropylethyl]pyridine-3-carboxamide

2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(1R)-1-cyclopropylethyl]pyridine-3-carboxamide (PubChem CID 41131010) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(1R)-1-cyclopropylethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(1R)-1-cyclopropylethyl]pyridine-3-carboxamide
• PubChem CID: 41131010
• Molecular Formula: C20H21N3O4S
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.13
• IUPAC Name: 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(1R)-1-cyclopropylethyl]pyridine-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2)C1CC1
• InChI: InChI=1S/C20H21N3O4S/c1-12(13-4-5-13)22-19(25)15-3-2-8-21-20(15)28-10-18(24)23-14-6-7-16-17(9-14)27-11-26-16/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,22,25)(H,23,24)/t12-/m1/s1
• InChIKey: ZECSUWLFGLRWBC-GFCCVEGCSA-N
• XLogP: 3.07
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.47
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(1R)-1-cyclopropylethyl]pyridine-3-carboxamide?

The IUPAC name of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(1R)-1-cyclopropylethyl]pyridine-3-carboxamide (CID 41131010) is 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(1R)-1-cyclopropylethyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(1R)-1-cyclopropylethyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(1R)-1-cyclopropylethyl]pyridine-3-carboxamide is C[C@@H](NC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2)C1CC1.

What is the InChIKey of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(1R)-1-cyclopropylethyl]pyridine-3-carboxamide?

The InChIKey is ZECSUWLFGLRWBC-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-12(13-4-5-13)22-19(25)15-3-2-8-21-20(15)28-10-18(24)23-14-6-7-16-17(9-14)27-11-26-16/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,22,25)(H,23,24)/t12-/m1/s1.

What are the key properties of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(1R)-1-cyclopropylethyl]pyridine-3-carboxamide?

2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(1R)-1-cyclopropylethyl]pyridine-3-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(1R)-1-cyclopropylethyl]pyridine-3-carboxamide is sourced from PubChem (CID 41131010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).