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

C29H32N2O4S2 — CID 166912853

IUPAC4-(4-cyclobutylcyclohexyl)oxy-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide
SMILESCOc1cc(C)c(Sc2cnc(NC(=O)c3ccc(OC4CCC(C5CCC5)CC4)cc3)s2)cc1C=O
InChIInChI=1S/C29H32N2O4S2/c1-18-14-25(34-2)22(17-32)15-26(18)36-27-16-30-29(37-27)31-28(33)21-8-12-24(13-9-21)35-23-10-6-20(7-11-23)19-4-3-5-19/h8-9,12-17,19-20,23H,3-7,10-11H2,1-2H3,(H,30,31,33)
InChIKeyJYEWINQWIUIJPB-UHFFFAOYSA-N
MW536.72 g/mol
LogP7.41
Rot. Bonds9

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

4-(4-cyclobutylcyclohexyl)oxy-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide (PubChem CID 166912853) has the molecular formula C29H32N2O4S2 and a molecular weight of 536.72 g/mol. Its IUPAC name is 4-(4-cyclobutylcyclohexyl)oxy-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(4-cyclobutylcyclohexyl)oxy-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide
PubChem CID166912853
Molecular FormulaC29H32N2O4S2
Molecular Weight536.72 g/mol
Exact Mass536.18
IUPAC Name4-(4-cyclobutylcyclohexyl)oxy-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide
SMILESCOc1cc(C)c(Sc2cnc(NC(=O)c3ccc(OC4CCC(C5CCC5)CC4)cc3)s2)cc1C=O
InChIInChI=1S/C29H32N2O4S2/c1-18-14-25(34-2)22(17-32)15-26(18)36-27-16-30-29(37-27)31-28(33)21-8-12-24(13-9-21)35-23-10-6-20(7-11-23)19-4-3-5-19/h8-9,12-17,19-20,23H,3-7,10-11H2,1-2H3,(H,30,31,33)
InChIKeyJYEWINQWIUIJPB-UHFFFAOYSA-N
XLogP7.41
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-cyclobutylcyclohexyl)oxy-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-(4-cyclobutylcyclohexyl)oxy-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide (CID 166912853) is 4-(4-cyclobutylcyclohexyl)oxy-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-(4-cyclobutylcyclohexyl)oxy-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-(4-cyclobutylcyclohexyl)oxy-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide is COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(OC4CCC(C5CCC5)CC4)cc3)s2)cc1C=O.
What is the InChIKey of 4-(4-cyclobutylcyclohexyl)oxy-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide?
The InChIKey is JYEWINQWIUIJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4S2/c1-18-14-25(34-2)22(17-32)15-26(18)36-27-16-30-29(37-27)31-28(33)21-8-12-24(13-9-21)35-23-10-6-20(7-11-23)19-4-3-5-19/h8-9,12-17,19-20,23H,3-7,10-11H2,1-2H3,(H,30,31,33).
What are the key properties of 4-(4-cyclobutylcyclohexyl)oxy-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide?
4-(4-cyclobutylcyclohexyl)oxy-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide has a molecular weight of 536.72 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclobutylcyclohexyl)oxy-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 166912853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).