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

C18H20N2O4S — CID 1226249

IUPACtrans-(1S,2S)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(-c2csc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)n2)cc1
InChIInChI=1S/C18H20N2O4S/c1-24-12-8-6-11(7-9-12)15-10-25-18(19-15)20-16(21)13-4-2-3-5-14(13)17(22)23/h6-10,13-14H,2-5H2,1H3,(H,22,23)(H,19,20,21)/t13-,14-/m0/s1
InChIKeyHMYHUDKAKYRGNH-KBPBESRZSA-N
MW360.44 g/mol
LogP3.65
Rot. Bonds5

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

trans-(1S,2S)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 1226249) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID1226249
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Nametrans-(1S,2S)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(-c2csc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)n2)cc1
InChIInChI=1S/C18H20N2O4S/c1-24-12-8-6-11(7-9-12)15-10-25-18(19-15)20-16(21)13-4-2-3-5-14(13)17(22)23/h6-10,13-14H,2-5H2,1H3,(H,22,23)(H,19,20,21)/t13-,14-/m0/s1
InChIKeyHMYHUDKAKYRGNH-KBPBESRZSA-N
XLogP3.65
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 4551012
cis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1000957
trans-(1R,2R)-2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 87484684
cis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 6958915
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-oxocyclohexane-1-carboxamide
CID 126509238
trans-(1S,2S)-2-[(4-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 774391
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 17435413
(1S,6S)-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1221076
(1R,6R)-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 996347
trans-(1S,2S)-2-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 2449771
(3S)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-6-oxopiperidine-3-carboxamide
CID 97063717
2-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 61479820

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 1226249) is trans-(1S,2S)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is COc1ccc(-c2csc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)n2)cc1.
What is the InChIKey of trans-(1S,2S)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is HMYHUDKAKYRGNH-KBPBESRZSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-24-12-8-6-11(7-9-12)15-10-25-18(19-15)20-16(21)13-4-2-3-5-14(13)17(22)23/h6-10,13-14H,2-5H2,1H3,(H,22,23)(H,19,20,21)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 360.44 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 1226249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).