2-[1-[[1-(aminomethyl)cyclohexanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

C14H21N3O3S — CID 115437994

IUPAC2-[1-[[1-(aminomethyl)cyclohexanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)C1(CN)CCCCC1)c1nc(C(=O)O)cs1
InChIInChI=1S/C14H21N3O3S/c1-9(11-17-10(7-21-11)12(18)19)16-13(20)14(8-15)5-3-2-4-6-14/h7,9H,2-6,8,15H2,1H3,(H,16,20)(H,18,19)
InChIKeyJARFELBPCQZSIL-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.93
Rot. Bonds5

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

2-[1-[[1-(aminomethyl)cyclohexanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 115437994) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-[1-[[1-(aminomethyl)cyclohexanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[[1-(aminomethyl)cyclohexanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID115437994
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name2-[1-[[1-(aminomethyl)cyclohexanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)C1(CN)CCCCC1)c1nc(C(=O)O)cs1
InChIInChI=1S/C14H21N3O3S/c1-9(11-17-10(7-21-11)12(18)19)16-13(20)14(8-15)5-3-2-4-6-14/h7,9H,2-6,8,15H2,1H3,(H,16,20)(H,18,19)
InChIKeyJARFELBPCQZSIL-UHFFFAOYSA-N
XLogP1.93
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(3-ethylpiperidine-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379247
2-[1-[[4-(aminomethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379052
2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 16720895
1-(aminomethyl)-N-(1-phenylethyl)cyclopentane-1-carboxamide
CID 55037856
2-[1-(cycloheptylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373521
2-[1-(methylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 105442108
1-(aminomethyl)-N-[(1R)-1-pyridin-4-ylethyl]cyclopentane-1-carboxamide
CID 94008169
1-(aminomethyl)-N-[1-(4-methoxyphenyl)ethyl]cyclohexane-1-carboxamide
CID 66197186
1-[[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115433669
2-[1-(prop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379617
1-(aminomethyl)-N-(1-phenylethyl)cyclobutane-1-carboxamide
CID 80586699
2-[1-[(2-ethoxyacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379813

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(aminomethyl)cyclohexanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[[1-(aminomethyl)cyclohexanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 115437994) is 2-[1-[[1-(aminomethyl)cyclohexanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[[1-(aminomethyl)cyclohexanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[[1-(aminomethyl)cyclohexanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)C1(CN)CCCCC1)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[[1-(aminomethyl)cyclohexanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JARFELBPCQZSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-9(11-17-10(7-21-11)12(18)19)16-13(20)14(8-15)5-3-2-4-6-14/h7,9H,2-6,8,15H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-[1-[[1-(aminomethyl)cyclohexanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[[1-(aminomethyl)cyclohexanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 311.41 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-(aminomethyl)cyclohexanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115437994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).