1-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid

C13H19N3O3S — CID 66377481

IUPAC1-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
SMILESNCc1nc(C(=O)NC2(C(=O)O)CCCCCC2)cs1
InChIInChI=1S/C13H19N3O3S/c14-7-10-15-9(8-20-10)11(17)16-13(12(18)19)5-3-1-2-4-6-13/h8H,1-7,14H2,(H,16,17)(H,18,19)
InChIKeyVIKGNNNAVAYPHH-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.51
Rot. Bonds4

About 1-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid

1-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 66377481) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
PubChem CID66377481
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name1-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
SMILESNCc1nc(C(=O)NC2(C(=O)O)CCCCCC2)cs1
InChIInChI=1S/C13H19N3O3S/c14-7-10-15-9(8-20-10)11(17)16-13(12(18)19)5-3-1-2-4-6-13/h8H,1-7,14H2,(H,16,17)(H,18,19)
InChIKeyVIKGNNNAVAYPHH-UHFFFAOYSA-N
XLogP1.51
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(aminomethyl)-N-[1-(propylcarbamoyl)cyclohexyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119767199
2-(aminomethyl)-N-(1-methylcyclopropyl)-1,3-thiazole-4-carboxamide
CID 115739557
1-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 81161359
1-[[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113312244
2-(2-aminoethyl)-N-[1-(diethylcarbamoyl)cyclohexyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120624922
2-(aminomethyl)-N-[(1-methylcyclopentyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119780565
2-(aminomethyl)-N-[1-(4-methoxyphenyl)cyclopentyl]-1,3-thiazole-4-carboxamide
CID 119760269
2-(aminomethyl)-N-[(1-ethylcyclopentyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119812243
1-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 81158334
2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-1-methylcyclopentane-1-carboxylic acid
CID 82763307
2-(aminomethyl)-N-(cyclooctylmethyl)-1,3-thiazole-4-carboxamide
CID 119741882
1-[(2-pyrazin-2-yl-1,3-thiazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 119350659

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid (CID 66377481) is 1-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid is NCc1nc(C(=O)NC2(C(=O)O)CCCCCC2)cs1.
What is the InChIKey of 1-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is VIKGNNNAVAYPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c14-7-10-15-9(8-20-10)11(17)16-13(12(18)19)5-3-1-2-4-6-13/h8H,1-7,14H2,(H,16,17)(H,18,19).
What are the key properties of 1-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid?
1-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 66377481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).