1-[4-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-sulfanylmethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;hydrochloride

C24H30ClN7O2S2 — CID 87230103

About 1-[4-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-sulfanylmethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;hydrochloride

1-[4-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-sulfanylmethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;hydrochloride (PubChem CID 87230103) has the molecular formula C24H30ClN7O2S2 and a molecular weight of 548.14 g/mol. Its IUPAC name is 1-[4-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-sulfanylmethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;hydrochloride.

Molecular Properties

• Compound Name: 1-[4-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-sulfanylmethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;hydrochloride
• PubChem CID: 87230103
• Molecular Formula: C24H30ClN7O2S2
• Molecular Weight: 548.14 g/mol
• Exact Mass: 547.16
• IUPAC Name: 1-[4-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-sulfanylmethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;hydrochloride
• SMILES: Cc1ccc(NC(=O)Nc2nc(C(S)c3nnc(CN)n3C3CC3)cs2)c(C(=O)C2CCCC2)c1.Cl
• InChI: InChI=1S/C24H29N7O2S2.ClH/c1-13-6-9-17(16(10-13)20(32)14-4-2-3-5-14)26-23(33)28-24-27-18(12-35-24)21(34)22-30-29-19(11-25)31(22)15-7-8-15;/h6,9-10,12,14-15,21,34H,2-5,7-8,11,25H2,1H3,(H2,26,27,28,33);1H
• InChIKey: SXOOGCADFFTWGT-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 127.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.14
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-sulfanylmethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;hydrochloride?

The IUPAC name of 1-[4-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-sulfanylmethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;hydrochloride (CID 87230103) is 1-[4-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-sulfanylmethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;hydrochloride.

What is the SMILES notation for 1-[4-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-sulfanylmethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;hydrochloride?

The canonical SMILES for 1-[4-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-sulfanylmethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;hydrochloride is Cc1ccc(NC(=O)Nc2nc(C(S)c3nnc(CN)n3C3CC3)cs2)c(C(=O)C2CCCC2)c1.Cl.

What is the InChIKey of 1-[4-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-sulfanylmethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;hydrochloride?

The InChIKey is SXOOGCADFFTWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2S2.ClH/c1-13-6-9-17(16(10-13)20(32)14-4-2-3-5-14)26-23(33)28-24-27-18(12-35-24)21(34)22-30-29-19(11-25)31(22)15-7-8-15;/h6,9-10,12,14-15,21,34H,2-5,7-8,11,25H2,1H3,(H2,26,27,28,33);1H.

What are the key properties of 1-[4-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-sulfanylmethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;hydrochloride?

1-[4-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-sulfanylmethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;hydrochloride has a molecular weight of 548.14 g/mol, XLogP of 5.29, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-sulfanylmethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;hydrochloride is sourced from PubChem (CID 87230103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).