4-(2-aminoacetyl)imino-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide

C₃₆H₄₄N₄O₃S — CID 142431169

About 4-(2-aminoacetyl)imino-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide

4-(2-aminoacetyl)imino-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide (PubChem CID 142431169) has the molecular formula C₃₆H₄₄N₄O₃S and a molecular weight of 612.84 g/mol. Its IUPAC name is 4-(2-aminoacetyl)imino-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(2-aminoacetyl)imino-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
• PubChem CID: 142431169
• Molecular Formula: C₃₆H₄₄N₄O₃S
• Molecular Weight: 612.84 g/mol
• Exact Mass: 612.31
• IUPAC Name: 4-(2-aminoacetyl)imino-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
• SMILES: COc1ccc(C2CCC(CN(C(=O)C3CCC(=NC(=O)CN)CC3)c3cccc(-c4cnc(C5CC5)s4)c3)CC2)cc1C
• InChI: InChI=1S/C36H44N4O3S/c1-23-18-28(14-17-32(23)43-2)25-8-6-24(7-9-25)22-40(36(42)27-12-15-30(16-13-27)39-34(41)20-37)31-5-3-4-29(19-31)33-21-38-35(44-33)26-10-11-26/h3-5,14,17-19,21,24-27H,6-13,15-16,20,22,37H2,1-2H3/b39-30-
• InChIKey: VZMQHRSBECHFAD-RRCMXBARSA-N
• XLogP: 7.43
• TPSA: 97.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.84
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoacetyl)imino-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-(2-aminoacetyl)imino-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide (CID 142431169) is 4-(2-aminoacetyl)imino-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-(2-aminoacetyl)imino-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-(2-aminoacetyl)imino-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCC(=NC(=O)CN)CC3)c3cccc(-c4cnc(C5CC5)s4)c3)CC2)cc1C.

What is the InChIKey of 4-(2-aminoacetyl)imino-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?

The InChIKey is VZMQHRSBECHFAD-RRCMXBARSA-N. The full InChI is InChI=1S/C36H44N4O3S/c1-23-18-28(14-17-32(23)43-2)25-8-6-24(7-9-25)22-40(36(42)27-12-15-30(16-13-27)39-34(41)20-37)31-5-3-4-29(19-31)33-21-38-35(44-33)26-10-11-26/h3-5,14,17-19,21,24-27H,6-13,15-16,20,22,37H2,1-2H3/b39-30-.

What are the key properties of 4-(2-aminoacetyl)imino-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?

4-(2-aminoacetyl)imino-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 612.84 g/mol, XLogP of 7.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminoacetyl)imino-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 142431169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142431169 — identifiers, structure, computed properties (public domain)

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