3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)propanamide

C19H21N3O5S2 — CID 55433501

About 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)propanamide

3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 55433501) has the molecular formula C19H21N3O5S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)propanamide
• PubChem CID: 55433501
• Molecular Formula: C19H21N3O5S2
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.09
• IUPAC Name: 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)propanamide
• SMILES: O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1cccs1
• InChI: InChI=1S/C19H21N3O5S2/c23-18(20-13-14-4-3-11-28-14)7-10-22-16-6-5-15(12-17(16)27-19(22)24)29(25,26)21-8-1-2-9-21/h3-6,11-12H,1-2,7-10,13H2,(H,20,23)
• InChIKey: KGMLJCRJGGNJSE-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 101.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)propanamide?

The IUPAC name of 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)propanamide (CID 55433501) is 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)propanamide.

What is the SMILES notation for 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)propanamide?

The canonical SMILES for 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)propanamide is O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1cccs1.

What is the InChIKey of 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)propanamide?

The InChIKey is KGMLJCRJGGNJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S2/c23-18(20-13-14-4-3-11-28-14)7-10-22-16-6-5-15(12-17(16)27-19(22)24)29(25,26)21-8-1-2-9-21/h3-6,11-12H,1-2,7-10,13H2,(H,20,23).

What are the key properties of 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)propanamide?

3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 435.53 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 55433501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).