2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylsulfonylphenyl)but-3-ynyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

C24H29N3O5S3 — CID 24987106

About 2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylsulfonylphenyl)but-3-ynyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylsulfonylphenyl)but-3-ynyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (PubChem CID 24987106) has the molecular formula C24H29N3O5S3 and a molecular weight of 535.71 g/mol. Its IUPAC name is 2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylsulfonylphenyl)but-3-ynyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylsulfonylphenyl)but-3-ynyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
• PubChem CID: 24987106
• Molecular Formula: C24H29N3O5S3
• Molecular Weight: 535.71 g/mol
• Exact Mass: 535.13
• IUPAC Name: 2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylsulfonylphenyl)but-3-ynyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
• SMILES: CC1CCC(N(CCC#Cc2ccc(S(C)(=O)=O)cc2)C(=O)Nc2ncc(SCC(=O)O)s2)CC1
• InChI: InChI=1S/C24H29N3O5S3/c1-17-6-10-19(11-7-17)27(24(30)26-23-25-15-22(34-23)33-16-21(28)29)14-4-3-5-18-8-12-20(13-9-18)35(2,31)32/h8-9,12-13,15,17,19H,4,6-7,10-11,14,16H2,1-2H3,(H,28,29)(H,25,26,30)
• InChIKey: JJVJXXUKJJMZIM-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 116.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylsulfonylphenyl)but-3-ynyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?

The IUPAC name of 2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylsulfonylphenyl)but-3-ynyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (CID 24987106) is 2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylsulfonylphenyl)but-3-ynyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylsulfonylphenyl)but-3-ynyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylsulfonylphenyl)but-3-ynyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is CC1CCC(N(CCC#Cc2ccc(S(C)(=O)=O)cc2)C(=O)Nc2ncc(SCC(=O)O)s2)CC1.

What is the InChIKey of 2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylsulfonylphenyl)but-3-ynyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?

The InChIKey is JJVJXXUKJJMZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S3/c1-17-6-10-19(11-7-17)27(24(30)26-23-25-15-22(34-23)33-16-21(28)29)14-4-3-5-18-8-12-20(13-9-18)35(2,31)32/h8-9,12-13,15,17,19H,4,6-7,10-11,14,16H2,1-2H3,(H,28,29)(H,25,26,30).

What are the key properties of 2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylsulfonylphenyl)but-3-ynyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?

2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylsulfonylphenyl)but-3-ynyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 535.71 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylsulfonylphenyl)but-3-ynyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 24987106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).