methyl 2-[[cyclopropyl-(4-pentylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate

C21H26N2O3S — CID 3992564

IUPACmethyl 2-[[cyclopropyl-(4-pentylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCc1ccc(C(=O)N(Cc2nc(C(=O)OC)cs2)C2CC2)cc1
InChIInChI=1S/C21H26N2O3S/c1-3-4-5-6-15-7-9-16(10-8-15)20(24)23(17-11-12-17)13-19-22-18(14-27-19)21(25)26-2/h7-10,14,17H,3-6,11-13H2,1-2H3
InChIKeyXVELDCVOCRLMEZ-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.47
Rot. Bonds9

About methyl 2-[[cyclopropyl-(4-pentylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate

methyl 2-[[cyclopropyl-(4-pentylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 3992564) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is methyl 2-[[cyclopropyl-(4-pentylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[cyclopropyl-(4-pentylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID3992564
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Namemethyl 2-[[cyclopropyl-(4-pentylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCc1ccc(C(=O)N(Cc2nc(C(=O)OC)cs2)C2CC2)cc1
InChIInChI=1S/C21H26N2O3S/c1-3-4-5-6-15-7-9-16(10-8-15)20(24)23(17-11-12-17)13-19-22-18(14-27-19)21(25)26-2/h7-10,14,17H,3-6,11-13H2,1-2H3
InChIKeyXVELDCVOCRLMEZ-UHFFFAOYSA-N
XLogP4.47
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(4-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate
CID 5018167
methyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3347913
methyl 2-[[cyclopropyl-(3,5-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1197642
ethyl 2-[[tert-butyl-(4-hexylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3400603
methyl 2-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 810949
ethyl 2-[[(4-hexylbenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42663835
methyl 2-[[cyclopropyl-[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766832
ethyl 2-[[cyclopropyl-(4-phenylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3933971
methyl 2-[[(4-butoxybenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 3652757
ethyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4222839
methyl 2-[[cyclopropanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766747
2-[[(4-pentylbenzoyl)-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 3256571

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[cyclopropyl-(4-pentylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[cyclopropyl-(4-pentylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 3992564) is methyl 2-[[cyclopropyl-(4-pentylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[cyclopropyl-(4-pentylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[cyclopropyl-(4-pentylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCCCCc1ccc(C(=O)N(Cc2nc(C(=O)OC)cs2)C2CC2)cc1.
What is the InChIKey of methyl 2-[[cyclopropyl-(4-pentylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is XVELDCVOCRLMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-3-4-5-6-15-7-9-16(10-8-15)20(24)23(17-11-12-17)13-19-22-18(14-27-19)21(25)26-2/h7-10,14,17H,3-6,11-13H2,1-2H3.
What are the key properties of methyl 2-[[cyclopropyl-(4-pentylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[cyclopropyl-(4-pentylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 386.52 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[cyclopropyl-(4-pentylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3992564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).