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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Related Compounds

4-[4-(4-cyclobutylcyclohexyl)piperazin-1-yl]-N-[5-(5-formyl-4-methoxy-2-methylphenyl)sulfanyl-1,3-thiazol-2-yl]benzamide
CID 166912760
4-(2-cyclopentylcyclobutyl)oxy-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide
CID 170035654
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 168849856
5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzamide
CID 20635330
N-[5-[4-methoxy-2-methyl-5-[(1S,5R)-3-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide
CID 134517424
N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide
CID 134517721
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(4-prop-1-ynylcyclohexyl)piperazin-1-yl]benzamide
CID 170037051
[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl] 3-butoxypropanoate
CID 168849876
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]benzamide
CID 76961553
N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 168849854
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-(4-butylpiperazin-1-yl)propyl]piperazin-1-yl]benzamide
CID 168849862
N-[5-[4-methoxy-2-methyl-5-[(5S)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]acetamide
CID 148992056

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).