5-[[1-(aminomethyl)cyclohexanecarbonyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

C14H21N3O3S — CID 115438013

IUPAC5-[[1-(aminomethyl)cyclohexanecarbonyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)C2(CN)CCCCC2)c1C(=O)O
InChIInChI=1S/C14H21N3O3S/c1-9-10(12(18)19)11(21-16-9)17(2)13(20)14(8-15)6-4-3-5-7-14/h3-8,15H2,1-2H3,(H,18,19)
InChIKeyBIMGGBPYIFZOQY-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.02
Rot. Bonds4

About 5-[[1-(aminomethyl)cyclohexanecarbonyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

5-[[1-(aminomethyl)cyclohexanecarbonyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 115438013) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 5-[[1-(aminomethyl)cyclohexanecarbonyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(aminomethyl)cyclohexanecarbonyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID115438013
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name5-[[1-(aminomethyl)cyclohexanecarbonyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)C2(CN)CCCCC2)c1C(=O)O
InChIInChI=1S/C14H21N3O3S/c1-9-10(12(18)19)11(21-16-9)17(2)13(20)14(8-15)6-4-3-5-7-14/h3-8,15H2,1-2H3,(H,18,19)
InChIKeyBIMGGBPYIFZOQY-UHFFFAOYSA-N
XLogP2.02
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-[methyl-(1-methylcyclohexanecarbonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 106826362
3-methyl-5-[methyl-(2-methylthiolane-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 81451725
3-methyl-5-[methyl-(3-propan-2-ylpyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 106980929
1-(aminomethyl)-N-(3,5-dimethylphenyl)-N-methylcyclopentane-1-carboxamide;hydrochloride
CID 119943411
5-[(2,4-diamino-4-oxobutanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402040
5-[(2-amino-2-methylpentanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402344
1-(aminomethyl)-N,N-dimethylcyclopentane-1-carboxamide
CID 54593229
5-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 112555753
5-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 104678413
3-methyl-5-[methyl-[2-(3-methylphenyl)acetyl]amino]-1,2-thiazole-4-carboxylic acid
CID 79397623
5-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402471
5-[[2-(4-chlorophenyl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397342

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(aminomethyl)cyclohexanecarbonyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[1-(aminomethyl)cyclohexanecarbonyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 115438013) is 5-[[1-(aminomethyl)cyclohexanecarbonyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[1-(aminomethyl)cyclohexanecarbonyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[1-(aminomethyl)cyclohexanecarbonyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)C(=O)C2(CN)CCCCC2)c1C(=O)O.
What is the InChIKey of 5-[[1-(aminomethyl)cyclohexanecarbonyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is BIMGGBPYIFZOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-9-10(12(18)19)11(21-16-9)17(2)13(20)14(8-15)6-4-3-5-7-14/h3-8,15H2,1-2H3,(H,18,19).
What are the key properties of 5-[[1-(aminomethyl)cyclohexanecarbonyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[[1-(aminomethyl)cyclohexanecarbonyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 311.41 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(aminomethyl)cyclohexanecarbonyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 115438013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).