cis-(1S,2R)-2-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate

C19H21N2O3S- — CID 7121338

IUPACcis-(1S,2R)-2-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
SMILESCCc1sc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])nc1-c1ccccc1
InChIInChI=1S/C19H22N2O3S/c1-2-15-16(12-8-4-3-5-9-12)20-19(25-15)21-17(22)13-10-6-7-11-14(13)18(23)24/h3-5,8-9,13-14H,2,6-7,10-11H2,1H3,(H,23,24)(H,20,21,22)/p-1/t13-,14+/m1/s1
InChIKeyXDFYXBFRCGDTLV-KGLIPLIRSA-M
MW357.46 g/mol
LogP2.87
Rot. Bonds5

About cis-(1S,2R)-2-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate

cis-(1S,2R)-2-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 7121338) has the molecular formula C19H21N2O3S- and a molecular weight of 357.46 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID7121338
Molecular FormulaC19H21N2O3S-
Molecular Weight357.46 g/mol
Exact Mass357.13
IUPAC Namecis-(1S,2R)-2-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
SMILESCCc1sc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])nc1-c1ccccc1
InChIInChI=1S/C19H22N2O3S/c1-2-15-16(12-8-4-3-5-9-12)20-19(25-15)21-17(22)13-10-6-7-11-14(13)18(23)24/h3-5,8-9,13-14H,2,6-7,10-11H2,1H3,(H,23,24)(H,20,21,22)/p-1/t13-,14+/m1/s1
InChIKeyXDFYXBFRCGDTLV-KGLIPLIRSA-M
XLogP2.87
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
trans-(1S,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 753063
(1R,2S,3R,4R)-3-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98300704
cis-(1R,2S)-2-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 25260781
1-(4-chlorobenzoyl)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 17119299
cis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 6958915
N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 167971343
trans-(1S,2S)-2-[[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1231767
2-(4-bromophenyl)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)acetamide
CID 5227913
(2S,4R)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide
CID 88530807
2-(azetidin-1-ylsulfonyl)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-2-methylpropanamide
CID 59634279
N-[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]cyclohex-3-ene-1-carboxamide
CID 142709519

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-(1S,2R)-2-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate (CID 7121338) is cis-(1S,2R)-2-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-(1S,2R)-2-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-(1S,2R)-2-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate is CCc1sc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])nc1-c1ccccc1.
What is the InChIKey of cis-(1S,2R)-2-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is XDFYXBFRCGDTLV-KGLIPLIRSA-M. The full InChI is InChI=1S/C19H22N2O3S/c1-2-15-16(12-8-4-3-5-9-12)20-19(25-15)21-17(22)13-10-6-7-11-14(13)18(23)24/h3-5,8-9,13-14H,2,6-7,10-11H2,1H3,(H,23,24)(H,20,21,22)/p-1/t13-,14+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate?
cis-(1S,2R)-2-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 357.46 g/mol, XLogP of 2.87, 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-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 7121338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).