2-[[2-[[cyclopentylmethyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid

C23H27N5O4S2 — CID 25012090

About 2-[[2-[[cyclopentylmethyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid

2-[[2-[[cyclopentylmethyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 25012090) has the molecular formula C23H27N5O4S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-[[2-[[cyclopentylmethyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[cyclopentylmethyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
• PubChem CID: 25012090
• Molecular Formula: C23H27N5O4S2
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.15
• IUPAC Name: 2-[[2-[[cyclopentylmethyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
• SMILES: Cc1noc(-c2cccc(N(CC3CCCC3)C(=O)Nc3ncc(SC(C)(C)C(=O)O)s3)c2)n1
• InChI: InChI=1S/C23H27N5O4S2/c1-14-25-19(32-27-14)16-9-6-10-17(11-16)28(13-15-7-4-5-8-15)22(31)26-21-24-12-18(33-21)34-23(2,3)20(29)30/h6,9-12,15H,4-5,7-8,13H2,1-3H3,(H,29,30)(H,24,26,31)
• InChIKey: PRWDCEUNBAJWLZ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 121.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[cyclopentylmethyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?

The IUPAC name of 2-[[2-[[cyclopentylmethyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (CID 25012090) is 2-[[2-[[cyclopentylmethyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[2-[[cyclopentylmethyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[[2-[[cyclopentylmethyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is Cc1noc(-c2cccc(N(CC3CCCC3)C(=O)Nc3ncc(SC(C)(C)C(=O)O)s3)c2)n1.

What is the InChIKey of 2-[[2-[[cyclopentylmethyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?

The InChIKey is PRWDCEUNBAJWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S2/c1-14-25-19(32-27-14)16-9-6-10-17(11-16)28(13-15-7-4-5-8-15)22(31)26-21-24-12-18(33-21)34-23(2,3)20(29)30/h6,9-12,15H,4-5,7-8,13H2,1-3H3,(H,29,30)(H,24,26,31).

What are the key properties of 2-[[2-[[cyclopentylmethyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?

2-[[2-[[cyclopentylmethyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 501.63 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[cyclopentylmethyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 25012090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).