2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

C16H22N2O3S — CID 59681868

IUPAC2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
SMILESO=C(CC1CCCCC1)Nc1nc2c(s1)CCCC2C(=O)O
InChIInChI=1S/C16H22N2O3S/c19-13(9-10-5-2-1-3-6-10)17-16-18-14-11(15(20)21)7-4-8-12(14)22-16/h10-11H,1-9H2,(H,20,21)(H,17,18,19)
InChIKeyVQUVIHHYLNNFSO-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.56
Rot. Bonds4

About 2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid (PubChem CID 59681868) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
PubChem CID59681868
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
SMILESO=C(CC1CCCCC1)Nc1nc2c(s1)CCCC2C(=O)O
InChIInChI=1S/C16H22N2O3S/c19-13(9-10-5-2-1-3-6-10)17-16-18-14-11(15(20)21)7-4-8-12(14)22-16/h10-11H,1-9H2,(H,20,21)(H,17,18,19)
InChIKeyVQUVIHHYLNNFSO-UHFFFAOYSA-N
XLogP3.56
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methylcyclopentyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 113395786
2-[(2-cyclohexylacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 118760152
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 11180146
(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 96621503
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxylic acid
CID 84679162
2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid;hydrochloride
CID 119041795
2-(1H-imidazol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 113395811
(4R)-2-benzamido-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
CID 42281824
N-(1,3-benzothiazol-2-yl)-2-cyclohexylacetamide
CID 806702
3-cyclohexyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 3626009
2-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 82672852
2-cycloheptyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide
CID 114458264

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The IUPAC name of 2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid (CID 59681868) is 2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid is O=C(CC1CCCCC1)Nc1nc2c(s1)CCCC2C(=O)O.
What is the InChIKey of 2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The InChIKey is VQUVIHHYLNNFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c19-13(9-10-5-2-1-3-6-10)17-16-18-14-11(15(20)21)7-4-8-12(14)22-16/h10-11H,1-9H2,(H,20,21)(H,17,18,19).
What are the key properties of 2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 322.43 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 59681868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).