methyl 2-[[cyclohexanecarbonyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate

C17H26N2O4S — CID 42766774

IUPACmethyl 2-[[cyclohexanecarbonyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCOCCCN(Cc1nc(C(=O)OC)cs1)C(=O)C1CCCCC1
InChIInChI=1S/C17H26N2O4S/c1-22-10-6-9-19(16(20)13-7-4-3-5-8-13)11-15-18-14(12-24-15)17(21)23-2/h12-13H,3-11H2,1-2H3
InChIKeyZSHBHKPVTXJPTN-UHFFFAOYSA-N
MW354.47 g/mol
LogP2.88
Rot. Bonds8

About methyl 2-[[cyclohexanecarbonyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate

methyl 2-[[cyclohexanecarbonyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 42766774) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is methyl 2-[[cyclohexanecarbonyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[cyclohexanecarbonyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID42766774
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Namemethyl 2-[[cyclohexanecarbonyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCOCCCN(Cc1nc(C(=O)OC)cs1)C(=O)C1CCCCC1
InChIInChI=1S/C17H26N2O4S/c1-22-10-6-9-19(16(20)13-7-4-3-5-8-13)11-15-18-14(12-24-15)17(21)23-2/h12-13H,3-11H2,1-2H3
InChIKeyZSHBHKPVTXJPTN-UHFFFAOYSA-N
XLogP2.88
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[cyclopropanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766747
ethyl 2-[[cyclohexanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42768170
methyl 2-[[cyclobutanecarbonyl(cyclopropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 810957
methyl 2-[[3,3-dimethylbutanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4206888
methyl 2-[[(4-ethoxy-4-oxobutanoyl)-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5022880
methyl 2-[[(2,6-dimethoxybenzoyl)-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3994386
methyl 2-[[cyclohexyl(cyclohexylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196408
methyl 2-[[(2-ethoxy-2-oxoethyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4687143
N-butyl-2-[[butyl(cyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 3323759
methyl 2-[[3,3-dimethylbutanoyl(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5018166
N-(3-methoxypropyl)-N-(pyridin-4-ylmethyl)cyclopentanecarboxamide
CID 56782285
ethyl 2-[[3-methoxypropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3885292

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[cyclohexanecarbonyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[cyclohexanecarbonyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 42766774) is methyl 2-[[cyclohexanecarbonyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[cyclohexanecarbonyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[cyclohexanecarbonyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate is COCCCN(Cc1nc(C(=O)OC)cs1)C(=O)C1CCCCC1.
What is the InChIKey of methyl 2-[[cyclohexanecarbonyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is ZSHBHKPVTXJPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-22-10-6-9-19(16(20)13-7-4-3-5-8-13)11-15-18-14(12-24-15)17(21)23-2/h12-13H,3-11H2,1-2H3.
What are the key properties of methyl 2-[[cyclohexanecarbonyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[cyclohexanecarbonyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 354.47 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[cyclohexanecarbonyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 42766774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).