N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide

C20H26N2O6S3 — CID 41132017

About N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide

N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide (PubChem CID 41132017) has the molecular formula C20H26N2O6S3 and a molecular weight of 486.64 g/mol. Its IUPAC name is N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
• PubChem CID: 41132017
• Molecular Formula: C20H26N2O6S3
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.10
• IUPAC Name: N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
• SMILES: CCS(=O)(=O)c1ccc2oc(SCC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)nc2c1
• InChI: InChI=1S/C20H26N2O6S3/c1-2-31(26,27)16-7-8-18-17(11-16)21-20(28-18)29-12-19(23)22(14-5-3-4-6-14)15-9-10-30(24,25)13-15/h7-8,11,14-15H,2-6,9-10,12-13H2,1H3/t15-/m0/s1
• InChIKey: BFAOECWKKNGTAN-HNNXBMFYSA-N
• XLogP: 2.67
• TPSA: 114.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide (CID 41132017) is N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide is CCS(=O)(=O)c1ccc2oc(SCC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)nc2c1.

What is the InChIKey of N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?

The InChIKey is BFAOECWKKNGTAN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N2O6S3/c1-2-31(26,27)16-7-8-18-17(11-16)21-20(28-18)29-12-19(23)22(14-5-3-4-6-14)15-9-10-30(24,25)13-15/h7-8,11,14-15H,2-6,9-10,12-13H2,1H3/t15-/m0/s1.

What are the key properties of N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?

N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide has a molecular weight of 486.64 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 41132017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).