methyl 5-acetyl-2-(cycloheptylamino)-1,3-thiazole-4-carboxylate

C14H20N2O3S — CID 106696946

IUPACmethyl 5-acetyl-2-(cycloheptylamino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC2CCCCCC2)sc1C(C)=O
InChIInChI=1S/C14H20N2O3S/c1-9(17)12-11(13(18)19-2)16-14(20-12)15-10-7-5-3-4-6-8-10/h10H,3-8H2,1-2H3,(H,15,16)
InChIKeyWCYQIEGANRRKPV-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.27
Rot. Bonds4

About methyl 5-acetyl-2-(cycloheptylamino)-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-(cycloheptylamino)-1,3-thiazole-4-carboxylate (PubChem CID 106696946) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is methyl 5-acetyl-2-(cycloheptylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(cycloheptylamino)-1,3-thiazole-4-carboxylate
PubChem CID106696946
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Namemethyl 5-acetyl-2-(cycloheptylamino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC2CCCCCC2)sc1C(C)=O
InChIInChI=1S/C14H20N2O3S/c1-9(17)12-11(13(18)19-2)16-14(20-12)15-10-7-5-3-4-6-8-10/h10H,3-8H2,1-2H3,(H,15,16)
InChIKeyWCYQIEGANRRKPV-UHFFFAOYSA-N
XLogP3.27
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-acetyl-2-[(3-ethylcyclohexyl)amino]-1,3-thiazole-4-carboxylate
CID 106697750
methyl 4-chloro-2-(cyclohexylamino)-1,3-thiazole-5-carboxylate
CID 47257578
methyl 5-acetyl-2-[(1-cyclopropylpyrrolidin-3-yl)amino]-1,3-thiazole-4-carboxylate
CID 106697270
methyl 5-acetyl-2-[(2,4-dimethylcyclohexyl)amino]-1,3-thiazole-4-carboxylate
CID 106697683
methyl 5-acetyl-2-[(2-methoxy-2-oxoethyl)amino]-1,3-thiazole-4-carboxylate
CID 106696783
methyl 5-methyl-2-(oxan-4-ylamino)-1,3-thiazole-4-carboxylate
CID 115423629
methyl 2-(2-acetamidoethylamino)-5-acetyl-1,3-thiazole-4-carboxylate
CID 106697022
methyl 5-acetyl-2-[(6-methyl-3-pyridinyl)amino]-1,3-thiazole-4-carboxylate
CID 106697935
N-cyclopentyl-2-(cyclopropylamino)-4-methyl-1,3-thiazole-5-carboxamide
CID 45495297
ethyl 4-amino-2-(cyclobutylamino)-1,3-thiazole-5-carboxylate
CID 116674025
methyl 5-acetyl-2-(4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 106696803
methyl 5-acetyl-2-(3,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 106697758

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(cycloheptylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-(cycloheptylamino)-1,3-thiazole-4-carboxylate (CID 106696946) is methyl 5-acetyl-2-(cycloheptylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-(cycloheptylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-(cycloheptylamino)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC2CCCCCC2)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-(cycloheptylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is WCYQIEGANRRKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-9(17)12-11(13(18)19-2)16-14(20-12)15-10-7-5-3-4-6-8-10/h10H,3-8H2,1-2H3,(H,15,16).
What are the key properties of methyl 5-acetyl-2-(cycloheptylamino)-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-(cycloheptylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 296.39 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-(cycloheptylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106696946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).