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

C16H19N3O3S2 — CID 122074036

IUPAC4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCSc1nc2ccc(NC(=O)NC3CCC(C(=O)O)CC3)cc2s1
InChIInChI=1S/C16H19N3O3S2/c1-23-16-19-12-7-6-11(8-13(12)24-16)18-15(22)17-10-4-2-9(3-5-10)14(20)21/h6-10H,2-5H2,1H3,(H,20,21)(H2,17,18,22)
InChIKeyNJOBPBSKIULFRC-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.78
Rot. Bonds4

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

4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122074036) has the molecular formula C16H19N3O3S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122074036
Molecular FormulaC16H19N3O3S2
Molecular Weight365.48 g/mol
Exact Mass365.09
IUPAC Name4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCSc1nc2ccc(NC(=O)NC3CCC(C(=O)O)CC3)cc2s1
InChIInChI=1S/C16H19N3O3S2/c1-23-16-19-12-7-6-11(8-13(12)24-16)18-15(22)17-10-4-2-9(3-5-10)14(20)21/h6-10H,2-5H2,1H3,(H,20,21)(H2,17,18,22)
InChIKeyNJOBPBSKIULFRC-UHFFFAOYSA-N
XLogP3.78
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexanecarboxamide
CID 672510
trans-(1R,2R)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 94848507
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 43702575
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide
CID 55150236
1-(4-methoxyphenyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea
CID 2381206
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
2-amino-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide
CID 64822745
4-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61183412
(1R,2S,3S,4R)-3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98336494
4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674363
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-phenylacetamide
CID 959132
1-(2-methoxyethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea
CID 45497112

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 122074036) is 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoylamino]cyclohexane-1-carboxylic acid is CSc1nc2ccc(NC(=O)NC3CCC(C(=O)O)CC3)cc2s1.
What is the InChIKey of 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is NJOBPBSKIULFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S2/c1-23-16-19-12-7-6-11(8-13(12)24-16)18-15(22)17-10-4-2-9(3-5-10)14(20)21/h6-10H,2-5H2,1H3,(H,20,21)(H2,17,18,22).
What are the key properties of 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 365.48 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122074036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).