3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl cyclohexanecarboxylate

C21H26N2O3S — CID 174464186

IUPAC3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl cyclohexanecarboxylate
SMILESCc1ccccc1C(=O)c1cnc(NCCCOC(=O)C2CCCCC2)s1
InChIInChI=1S/C21H26N2O3S/c1-15-8-5-6-11-17(15)19(24)18-14-23-21(27-18)22-12-7-13-26-20(25)16-9-3-2-4-10-16/h5-6,8,11,14,16H,2-4,7,9-10,12-13H2,1H3,(H,22,23)
InChIKeyOPJIYRNPTBZTFK-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.61
Rot. Bonds8

About 3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl cyclohexanecarboxylate

3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl cyclohexanecarboxylate (PubChem CID 174464186) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl cyclohexanecarboxylate.

Molecular Properties

Compound Name3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl cyclohexanecarboxylate
PubChem CID174464186
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl cyclohexanecarboxylate
SMILESCc1ccccc1C(=O)c1cnc(NCCCOC(=O)C2CCCCC2)s1
InChIInChI=1S/C21H26N2O3S/c1-15-8-5-6-11-17(15)19(24)18-14-23-21(27-18)22-12-7-13-26-20(25)16-9-3-2-4-10-16/h5-6,8,11,14,16H,2-4,7,9-10,12-13H2,1H3,(H,22,23)
InChIKeyOPJIYRNPTBZTFK-UHFFFAOYSA-N
XLogP4.61
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]urea
CID 23442545
[2-(3-aminopropylamino)-1,3-thiazol-5-yl]-(2-methylphenyl)methanone
CID 23442548
N-[3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]cyclohexanecarboxamide
CID 91127252
[2-(ethylamino)-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;propan-1-amine;hydrochloride
CID 142276499
2-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]benzenesulfonamide
CID 141075227
1-[3-[[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-cyclohexylurea
CID 23442678
(2-methylphenyl)-[2-[2-(1-thiophen-3-ylsulfonylpiperidin-2-yl)ethylamino]-1,3-thiazol-5-yl]methanone
CID 11329001
4-fluoro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzamide
CID 23442573
N,N-dimethyl-4-[[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-sulfonamide
CID 11223972
5-fluoro-N,2-dimethyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide
CID 23442639
5-chloro-2-methoxy-N-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide
CID 23442567
3-fluoro-N-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide
CID 23442586

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl cyclohexanecarboxylate?
The IUPAC name of 3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl cyclohexanecarboxylate (CID 174464186) is 3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl cyclohexanecarboxylate.
What is the SMILES notation for 3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl cyclohexanecarboxylate?
The canonical SMILES for 3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl cyclohexanecarboxylate is Cc1ccccc1C(=O)c1cnc(NCCCOC(=O)C2CCCCC2)s1.
What is the InChIKey of 3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl cyclohexanecarboxylate?
The InChIKey is OPJIYRNPTBZTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-15-8-5-6-11-17(15)19(24)18-14-23-21(27-18)22-12-7-13-26-20(25)16-9-3-2-4-10-16/h5-6,8,11,14,16H,2-4,7,9-10,12-13H2,1H3,(H,22,23).
What are the key properties of 3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl cyclohexanecarboxylate?
3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl cyclohexanecarboxylate has a molecular weight of 386.52 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl cyclohexanecarboxylate is sourced from PubChem (CID 174464186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).