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

C20H24N2O3S — CID 1229830

IUPACcis-(1R,2S)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(-c2nc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)sc2C)cc1C
InChIInChI=1S/C20H24N2O3S/c1-11-8-9-14(10-12(11)2)17-13(3)26-20(21-17)22-18(23)15-6-4-5-7-16(15)19(24)25/h8-10,15-16H,4-7H2,1-3H3,(H,24,25)(H,21,22,23)/t15-,16+/m0/s1
InChIKeyQKSJPOPQAUFSEZ-JKSUJKDBSA-N
MW372.49 g/mol
LogP4.56
Rot. Bonds4

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

cis-(1R,2S)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 1229830) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID1229830
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Namecis-(1R,2S)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(-c2nc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)sc2C)cc1C
InChIInChI=1S/C20H24N2O3S/c1-11-8-9-14(10-12(11)2)17-13(3)26-20(21-17)22-18(23)15-6-4-5-7-16(15)19(24)25/h8-10,15-16H,4-7H2,1-3H3,(H,24,25)(H,21,22,23)/t15-,16+/m0/s1
InChIKeyQKSJPOPQAUFSEZ-JKSUJKDBSA-N
XLogP4.56
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 753063
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 87310875
2-[[4-(3-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 87383299
trans-(1S,2S)-2-[[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1231767
(2S)-N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 27233014
2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17377181
cis-(1R,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6937188
6-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4217089
1-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-phenylurea
CID 58465398
trans-(1S,2S)-2-[[4-[4-[[(1R,2S)-2-carboxycyclohexanecarbonyl]amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 51622080
trans-(1R,2R)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 52536385
[2-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexanecarbonyl] 2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 87311046

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 1229830) is cis-(1R,2S)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is Cc1ccc(-c2nc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)sc2C)cc1C.
What is the InChIKey of cis-(1R,2S)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is QKSJPOPQAUFSEZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-11-8-9-14(10-12(11)2)17-13(3)26-20(21-17)22-18(23)15-6-4-5-7-16(15)19(24)25/h8-10,15-16H,4-7H2,1-3H3,(H,24,25)(H,21,22,23)/t15-,16+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 372.49 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 1229830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).