cis-(1S,2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

C13H18N2O3S — CID 40599793

IUPACcis-(1S,2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1nc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc1C
InChIInChI=1S/C13H18N2O3S/c1-7-8(2)19-13(14-7)15-11(16)9-5-3-4-6-10(9)12(17)18/h9-10H,3-6H2,1-2H3,(H,17,18)(H,14,15,16)/t9-,10+/m1/s1
InChIKeyDJKSMDQQWSHWMA-ZJUUUORDSA-N
MW282.36 g/mol
LogP2.59
Rot. Bonds3

About cis-(1S,2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 40599793) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID40599793
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Namecis-(1S,2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1nc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc1C
InChIInChI=1S/C13H18N2O3S/c1-7-8(2)19-13(14-7)15-11(16)9-5-3-4-6-10(9)12(17)18/h9-10H,3-6H2,1-2H3,(H,17,18)(H,14,15,16)/t9-,10+/m1/s1
InChIKeyDJKSMDQQWSHWMA-ZJUUUORDSA-N
XLogP2.59
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 40599793) is cis-(1S,2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is Cc1nc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc1C.
What is the InChIKey of cis-(1S,2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is DJKSMDQQWSHWMA-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-7-8(2)19-13(14-7)15-11(16)9-5-3-4-6-10(9)12(17)18/h9-10H,3-6H2,1-2H3,(H,17,18)(H,14,15,16)/t9-,10+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 40599793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).