4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid

C16H18N2O3S — CID 120674363

IUPAC4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1nc2ccc(NC(=O)C3CCC(C(=O)O)CC3)cc2s1
InChIInChI=1S/C16H18N2O3S/c1-9-17-13-7-6-12(8-14(13)22-9)18-15(19)10-2-4-11(5-3-10)16(20)21/h6-8,10-11H,2-5H2,1H3,(H,18,19)(H,20,21)
InChIKeyHXEFTYISCXEULP-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.43
Rot. Bonds3

About 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid

4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120674363) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120674363
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1nc2ccc(NC(=O)C3CCC(C(=O)O)CC3)cc2s1
InChIInChI=1S/C16H18N2O3S/c1-9-17-13-7-6-12(8-14(13)22-9)18-15(19)10-2-4-11(5-3-10)16(20)21/h6-8,10-11H,2-5H2,1H3,(H,18,19)(H,20,21)
InChIKeyHXEFTYISCXEULP-UHFFFAOYSA-N
XLogP3.43
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 43702522
4-(aminomethyl)-N-(2-methyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide
CID 79511681
1-(cyclopropanecarbonyl)-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 26115537
3-amino-N-(2-methyl-1,3-benzothiazol-6-yl)cyclopentane-1-carboxamide
CID 66009345
2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 114996370
trans-(1S,2S)-2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 7742031
N-(2-methyl-1,3-benzothiazol-6-yl)-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 4782960
1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 16830594
(3S)-1-cyclopentyl-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 8569707
2-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 60651842
N-(2-methyl-1,3-benzothiazol-6-yl)-1,3-thiazolidine-4-carboxamide
CID 43702559
N-(2-tert-butyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 119317985

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 120674363) is 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid is Cc1nc2ccc(NC(=O)C3CCC(C(=O)O)CC3)cc2s1.
What is the InChIKey of 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is HXEFTYISCXEULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-9-17-13-7-6-12(8-14(13)22-9)18-15(19)10-2-4-11(5-3-10)16(20)21/h6-8,10-11H,2-5H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid?
4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120674363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).