4-[4-(4-cyclobutylcyclohexyl)piperazin-1-yl]-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide

C33H40N4O3S2 — CID 166912760

IUPAC4-[4-(4-cyclobutylcyclohexyl)piperazin-1-yl]-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide
SMILESCOc1cc(C)c(Sc2cnc(NC(=O)c3ccc(N4CCN(C5CCC(C6CCC6)CC5)CC4)cc3)s2)cc1C=O
InChIInChI=1S/C33H40N4O3S2/c1-22-18-29(40-2)26(21-38)19-30(22)41-31-20-34-33(42-31)35-32(39)25-8-12-28(13-9-25)37-16-14-36(15-17-37)27-10-6-24(7-11-27)23-4-3-5-23/h8-9,12-13,18-21,23-24,27H,3-7,10-11,14-17H2,1-2H3,(H,34,35,39)
InChIKeyOEJFSVGGJWNZNX-UHFFFAOYSA-N
MW604.84 g/mol
LogP7.16
Rot. Bonds9

About 4-[4-(4-cyclobutylcyclohexyl)piperazin-1-yl]-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide

4-[4-(4-cyclobutylcyclohexyl)piperazin-1-yl]-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide (PubChem CID 166912760) has the molecular formula C33H40N4O3S2 and a molecular weight of 604.84 g/mol. Its IUPAC name is 4-[4-(4-cyclobutylcyclohexyl)piperazin-1-yl]-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-(4-cyclobutylcyclohexyl)piperazin-1-yl]-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide
PubChem CID166912760
Molecular FormulaC33H40N4O3S2
Molecular Weight604.84 g/mol
Exact Mass604.25
IUPAC Name4-[4-(4-cyclobutylcyclohexyl)piperazin-1-yl]-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide
SMILESCOc1cc(C)c(Sc2cnc(NC(=O)c3ccc(N4CCN(C5CCC(C6CCC6)CC5)CC4)cc3)s2)cc1C=O
InChIInChI=1S/C33H40N4O3S2/c1-22-18-29(40-2)26(21-38)19-30(22)41-31-20-34-33(42-31)35-32(39)25-8-12-28(13-9-25)37-16-14-36(15-17-37)27-10-6-24(7-11-27)23-4-3-5-23/h8-9,12-13,18-21,23-24,27H,3-7,10-11,14-17H2,1-2H3,(H,34,35,39)
InChIKeyOEJFSVGGJWNZNX-UHFFFAOYSA-N
XLogP7.16
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.84
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyclobutylcyclohexyl)piperazin-1-yl]-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-[4-(4-cyclobutylcyclohexyl)piperazin-1-yl]-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide (CID 166912760) is 4-[4-(4-cyclobutylcyclohexyl)piperazin-1-yl]-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-[4-(4-cyclobutylcyclohexyl)piperazin-1-yl]-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-[4-(4-cyclobutylcyclohexyl)piperazin-1-yl]-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide is COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(N4CCN(C5CCC(C6CCC6)CC5)CC4)cc3)s2)cc1C=O.
What is the InChIKey of 4-[4-(4-cyclobutylcyclohexyl)piperazin-1-yl]-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide?
The InChIKey is OEJFSVGGJWNZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3S2/c1-22-18-29(40-2)26(21-38)19-30(22)41-31-20-34-33(42-31)35-32(39)25-8-12-28(13-9-25)37-16-14-36(15-17-37)27-10-6-24(7-11-27)23-4-3-5-23/h8-9,12-13,18-21,23-24,27H,3-7,10-11,14-17H2,1-2H3,(H,34,35,39).
What are the key properties of 4-[4-(4-cyclobutylcyclohexyl)piperazin-1-yl]-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide?
4-[4-(4-cyclobutylcyclohexyl)piperazin-1-yl]-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide has a molecular weight of 604.84 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyclobutylcyclohexyl)piperazin-1-yl]-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 166912760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).