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

C23H22N2O3S — CID 1000957

IUPACcis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIInChI=1S/C23H22N2O3S/c26-21(18-8-4-5-9-19(18)22(27)28)25-23-24-20(14-29-23)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-3,6-7,10-14,18-19H,4-5,8-9H2,(H,27,28)(H,24,25,26)/t18-,19+/m1/s1
InChIKeyYZRVOBODOUKZBP-MOPGFXCFSA-N
MW406.51 g/mol
LogP5.31
Rot. Bonds5

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

cis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 1000957) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID1000957
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Namecis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIInChI=1S/C23H22N2O3S/c26-21(18-8-4-5-9-19(18)22(27)28)25-23-24-20(14-29-23)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-3,6-7,10-14,18-19H,4-5,8-9H2,(H,27,28)(H,24,25,26)/t18-,19+/m1/s1
InChIKeyYZRVOBODOUKZBP-MOPGFXCFSA-N
XLogP5.31
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 6958915
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 4551012
trans-(1S,2S)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1226249
N-(4-phenyl-1,3-thiazol-2-yl)cyclopentanecarboxamide
CID 2163654
trans-(1R,2R)-2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 87484684
(2R)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 2576249
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 5015586
(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
1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293
trans-(1S,2S)-2-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 2449771
1-phenyl-3-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]urea
CID 4274968

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 1000957) is cis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1.
What is the InChIKey of cis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is YZRVOBODOUKZBP-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H22N2O3S/c26-21(18-8-4-5-9-19(18)22(27)28)25-23-24-20(14-29-23)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-3,6-7,10-14,18-19H,4-5,8-9H2,(H,27,28)(H,24,25,26)/t18-,19+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 406.51 g/mol, XLogP of 5.31, 5 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-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 1000957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).