(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide

C26H32N4O4S3 — CID 58276933

About (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide

(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide (PubChem CID 58276933) has the molecular formula C26H32N4O4S3 and a molecular weight of 560.77 g/mol. Its IUPAC name is (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide
• PubChem CID: 58276933
• Molecular Formula: C26H32N4O4S3
• Molecular Weight: 560.77 g/mol
• Exact Mass: 560.16
• IUPAC Name: (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide
• SMILES: CC(C)CN(Cc1csc(C(C)C)n1)C(=O)[C@H](C)N(Cc1cncs1)S(=O)(=O)c1ccc2occc2c1
• InChI: InChI=1S/C26H32N4O4S3/c1-17(2)12-29(13-21-15-35-25(28-21)18(3)4)26(31)19(5)30(14-22-11-27-16-36-22)37(32,33)23-6-7-24-20(10-23)8-9-34-24/h6-11,15-19H,12-14H2,1-5H3/t19-/m0/s1
• InChIKey: PWCWDHASGXDRGH-IBGZPJMESA-N
• XLogP: 5.73
• TPSA: 96.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.77
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide?

The IUPAC name of (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide (CID 58276933) is (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide.

What is the SMILES notation for (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide?

The canonical SMILES for (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide is CC(C)CN(Cc1csc(C(C)C)n1)C(=O)[C@H](C)N(Cc1cncs1)S(=O)(=O)c1ccc2occc2c1.

What is the InChIKey of (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide?

The InChIKey is PWCWDHASGXDRGH-IBGZPJMESA-N. The full InChI is InChI=1S/C26H32N4O4S3/c1-17(2)12-29(13-21-15-35-25(28-21)18(3)4)26(31)19(5)30(14-22-11-27-16-36-22)37(32,33)23-6-7-24-20(10-23)8-9-34-24/h6-11,15-19H,12-14H2,1-5H3/t19-/m0/s1.

What are the key properties of (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide?

(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide has a molecular weight of 560.77 g/mol, XLogP of 5.73, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide is sourced from PubChem (CID 58276933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).