N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

C20H24N4O4S — CID 171386975

About N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 171386975) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 171386975
• Molecular Formula: C20H24N4O4S
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.15
• IUPAC Name: N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CN1[C@@H](CC(=O)NCc2cscn2)CC[C@H]1CNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N4O4S/c1-24-15(7-19(25)21-8-14-10-29-11-23-14)3-4-16(24)9-22-20(26)13-2-5-17-18(6-13)28-12-27-17/h2,5-6,10-11,15-16H,3-4,7-9,12H2,1H3,(H,21,25)(H,22,26)/t15-,16+/m1/s1
• InChIKey: LSWPZXRLNXYFRX-CVEARBPZSA-N
• XLogP: 1.77
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.50
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 171386975) is N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is CN1[C@@H](CC(=O)NCc2cscn2)CC[C@H]1CNC(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is LSWPZXRLNXYFRX-CVEARBPZSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-24-15(7-19(25)21-8-14-10-29-11-23-14)3-4-16(24)9-22-20(26)13-2-5-17-18(6-13)28-12-27-17/h2,5-6,10-11,15-16H,3-4,7-9,12H2,1H3,(H,21,25)(H,22,26)/t15-,16+/m1/s1.

What are the key properties of N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 171386975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).