5-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid

C14H21N3O3S — CID 104678413

IUPAC5-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)CC2(CN)CCCCC2)c1C(=O)O
InChIInChI=1S/C14H21N3O3S/c1-9-11(13(19)20)12(21-17-9)16-10(18)7-14(8-15)5-3-2-4-6-14/h2-8,15H2,1H3,(H,16,18)(H,19,20)
InChIKeyFVZZHGRYXQXQMC-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.39
Rot. Bonds5

About 5-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid

5-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 104678413) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 5-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID104678413
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name5-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)CC2(CN)CCCCC2)c1C(=O)O
InChIInChI=1S/C14H21N3O3S/c1-9-11(13(19)20)12(21-17-9)16-10(18)7-14(8-15)5-3-2-4-6-14/h2-8,15H2,1H3,(H,16,18)(H,19,20)
InChIKeyFVZZHGRYXQXQMC-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 104678413) is 5-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)CC2(CN)CCCCC2)c1C(=O)O.
What is the InChIKey of 5-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is FVZZHGRYXQXQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-9-11(13(19)20)12(21-17-9)16-10(18)7-14(8-15)5-3-2-4-6-14/h2-8,15H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 5-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 311.41 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 104678413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).