2-[[(1-methylcycloheptanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

C14H20N2O3S — CID 120527099

IUPAC2-[[(1-methylcycloheptanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1(C(=O)NCc2nc(C(=O)O)cs2)CCCCCC1
InChIInChI=1S/C14H20N2O3S/c1-14(6-4-2-3-5-7-14)13(19)15-8-11-16-10(9-20-11)12(17)18/h9H,2-8H2,1H3,(H,15,19)(H,17,18)
InChIKeyKKEAVTVSLHSUEK-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.82
Rot. Bonds4

About 2-[[(1-methylcycloheptanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(1-methylcycloheptanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 120527099) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-[[(1-methylcycloheptanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(1-methylcycloheptanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID120527099
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-[[(1-methylcycloheptanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1(C(=O)NCc2nc(C(=O)O)cs2)CCCCCC1
InChIInChI=1S/C14H20N2O3S/c1-14(6-4-2-3-5-7-14)13(19)15-8-11-16-10(9-20-11)12(17)18/h9H,2-8H2,1H3,(H,15,19)(H,17,18)
InChIKeyKKEAVTVSLHSUEK-UHFFFAOYSA-N
XLogP2.82
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(4-methylpiperidine-4-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381291
2-[[[2-[1-(methylamino)cyclohexyl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381478
2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380568
2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380665
ethyl 2-[[(1-aminocyclohexanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 119887611
2-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 115439687
2-[(cyclobutylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379771
2-[(cyclobutylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381336
2-[[(4-phenyloxane-4-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245095
2-[[(2-amino-2-methylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379345
2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379762

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-methylcycloheptanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(1-methylcycloheptanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 120527099) is 2-[[(1-methylcycloheptanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(1-methylcycloheptanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(1-methylcycloheptanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is CC1(C(=O)NCc2nc(C(=O)O)cs2)CCCCCC1.
What is the InChIKey of 2-[[(1-methylcycloheptanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KKEAVTVSLHSUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-14(6-4-2-3-5-7-14)13(19)15-8-11-16-10(9-20-11)12(17)18/h9H,2-8H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[[(1-methylcycloheptanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(1-methylcycloheptanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 296.39 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-methylcycloheptanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 120527099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).