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

C18H20N2O3S — CID 753063

IUPACtrans-(1S,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)nc1-c1ccccc1
InChIInChI=1S/C18H20N2O3S/c1-11-15(12-7-3-2-4-8-12)19-18(24-11)20-16(21)13-9-5-6-10-14(13)17(22)23/h2-4,7-8,13-14H,5-6,9-10H2,1H3,(H,22,23)(H,19,20,21)/t13-,14-/m0/s1
InChIKeyOAJOTIZEIAAZEE-KBPBESRZSA-N
MW344.44 g/mol
LogP3.95
Rot. Bonds4

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

trans-(1S,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 753063) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID753063
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Nametrans-(1S,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)nc1-c1ccccc1
InChIInChI=1S/C18H20N2O3S/c1-11-15(12-7-3-2-4-8-12)19-18(24-11)20-16(21)13-9-5-6-10-14(13)17(22)23/h2-4,7-8,13-14H,5-6,9-10H2,1H3,(H,22,23)(H,19,20,21)/t13-,14-/m0/s1
InChIKeyOAJOTIZEIAAZEE-KBPBESRZSA-N
XLogP3.95
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6937188
cis-(1R,2S)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1229830
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
cis-(1R,2S)-2-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 25260781
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 87310875
2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17377181
cis-(1S,2R)-2-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 7121338
6-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4217089
1-acetyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 6464404
2-(1,3-benzothiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 4153811
methyl N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamate
CID 1220478

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 753063) is trans-(1S,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is Cc1sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)nc1-c1ccccc1.
What is the InChIKey of trans-(1S,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is OAJOTIZEIAAZEE-KBPBESRZSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-11-15(12-7-3-2-4-8-12)19-18(24-11)20-16(21)13-9-5-6-10-14(13)17(22)23/h2-4,7-8,13-14H,5-6,9-10H2,1H3,(H,22,23)(H,19,20,21)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 344.44 g/mol, XLogP of 3.95, 4 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-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 753063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).