trans-(1S,2S)-2-[[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

C21H26N2O3S — CID 1231767

IUPACtrans-(1S,2S)-2-[[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCCc1ccc(-c2nc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)sc2C)cc1
InChIInChI=1S/C21H26N2O3S/c1-3-6-14-9-11-15(12-10-14)18-13(2)27-21(22-18)23-19(24)16-7-4-5-8-17(16)20(25)26/h9-12,16-17H,3-8H2,1-2H3,(H,25,26)(H,22,23,24)/t16-,17-/m0/s1
InChIKeyUHRGHZYRQGYUHQ-IRXDYDNUSA-N
MW386.52 g/mol
LogP4.90
Rot. Bonds6

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

trans-(1S,2S)-2-[[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 1231767) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID1231767
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Nametrans-(1S,2S)-2-[[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCCc1ccc(-c2nc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)sc2C)cc1
InChIInChI=1S/C21H26N2O3S/c1-3-6-14-9-11-15(12-10-14)18-13(2)27-21(22-18)23-19(24)16-7-4-5-8-17(16)20(25)26/h9-12,16-17H,3-8H2,1-2H3,(H,25,26)(H,22,23,24)/t16-,17-/m0/s1
InChIKeyUHRGHZYRQGYUHQ-IRXDYDNUSA-N
XLogP4.90
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.90
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
cis-(1R,2S)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1229830
(1R,2R,3R,4R)-3-[[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100690098
cis-(1R,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6937188
cis-(1R,2S)-2-[(4-propylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 27484556
cis-(1S,2R)-2-[(4-propylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 27484548
2-(methylamino)-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]acetamide
CID 119681848
N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 17442649
2-[[4-(3-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 87383299
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 87310875
6-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4217089
6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4177351

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 1231767) is trans-(1S,2S)-2-[[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is CCCc1ccc(-c2nc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)sc2C)cc1.
What is the InChIKey of trans-(1S,2S)-2-[[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is UHRGHZYRQGYUHQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-3-6-14-9-11-15(12-10-14)18-13(2)27-21(22-18)23-19(24)16-7-4-5-8-17(16)20(25)26/h9-12,16-17H,3-8H2,1-2H3,(H,25,26)(H,22,23,24)/t16-,17-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 386.52 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 1231767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).