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

C23H21N2O3S- — CID 6958915

IUPACcis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylate
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)/p-1/t18-,19+/m1/s1
InChIKeyYZRVOBODOUKZBP-MOPGFXCFSA-M
MW405.50 g/mol
LogP3.97
Rot. Bonds5

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

cis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 6958915) has the molecular formula C23H21N2O3S- and a molecular weight of 405.50 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID6958915
Molecular FormulaC23H21N2O3S-
Molecular Weight405.50 g/mol
Exact Mass405.13
IUPAC Namecis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylate
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)/p-1/t18-,19+/m1/s1
InChIKeyYZRVOBODOUKZBP-MOPGFXCFSA-M
XLogP3.97
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1000957
cis-(1S,2R)-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6966078
N-(4-phenyl-1,3-thiazol-2-yl)cyclopentanecarboxamide
CID 2163654
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
(2R)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 2576249
cis-(1R,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6937188
1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293
trans-(1R,2R)-2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 87484684
1-phenyl-3-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]urea
CID 4274968
2-(cyclohexylamino)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 856357
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 5015586

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylate (CID 6958915) is cis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylate 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-carboxylate?
The InChIKey is YZRVOBODOUKZBP-MOPGFXCFSA-M. 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)/p-1/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-carboxylate?
cis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-carboxylate is sourced from PubChem (CID 6958915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).