N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide

C22H27N3O5S2 — CID 41167304

About N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide

N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide (PubChem CID 41167304) has the molecular formula C22H27N3O5S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
• PubChem CID: 41167304
• Molecular Formula: C22H27N3O5S2
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.14
• IUPAC Name: N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
• SMILES: CC(C)[C@H](NC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)c1cccs1
• InChI: InChI=1S/C22H27N3O5S2/c1-15(2)21(19-6-5-13-31-19)23-20(26)9-12-25-17-8-7-16(14-18(17)30-22(25)27)32(28,29)24-10-3-4-11-24/h5-8,13-15,21H,3-4,9-12H2,1-2H3,(H,23,26)/t21-/m0/s1
• InChIKey: ZUQPUBAEFZERJS-NRFANRHFSA-N
• XLogP: 3.34
• TPSA: 101.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide?

The IUPAC name of N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide (CID 41167304) is N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide.

What is the SMILES notation for N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide?

The canonical SMILES for N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide is CC(C)[C@H](NC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)c1cccs1.

What is the InChIKey of N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide?

The InChIKey is ZUQPUBAEFZERJS-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27N3O5S2/c1-15(2)21(19-6-5-13-31-19)23-20(26)9-12-25-17-8-7-16(14-18(17)30-22(25)27)32(28,29)24-10-3-4-11-24/h5-8,13-15,21H,3-4,9-12H2,1-2H3,(H,23,26)/t21-/m0/s1.

What are the key properties of N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide?

N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 477.61 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 41167304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).