(1S,6S)-6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate

C19H19N2O3S- — CID 7119142

IUPAC(1S,6S)-6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])[C@H]1CC=CC[C@@H]1C(=O)NCCc1csc(-c2ccccc2)n1
InChIInChI=1S/C19H20N2O3S/c22-17(15-8-4-5-9-16(15)19(23)24)20-11-10-14-12-25-18(21-14)13-6-2-1-3-7-13/h1-7,12,15-16H,8-11H2,(H,20,22)(H,23,24)/p-1/t15-,16-/m0/s1
InChIKeyAMCZBHHCVNIEHX-HOTGVXAUSA-M
MW355.44 g/mol
LogP1.80
Rot. Bonds6

About (1S,6S)-6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate

(1S,6S)-6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 7119142) has the molecular formula C19H19N2O3S- and a molecular weight of 355.44 g/mol. Its IUPAC name is (1S,6S)-6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6S)-6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID7119142
Molecular FormulaC19H19N2O3S-
Molecular Weight355.44 g/mol
Exact Mass355.11
IUPAC Name(1S,6S)-6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])[C@H]1CC=CC[C@@H]1C(=O)NCCc1csc(-c2ccccc2)n1
InChIInChI=1S/C19H20N2O3S/c22-17(15-8-4-5-9-16(15)19(23)24)20-11-10-14-12-25-18(21-14)13-6-2-1-3-7-13/h1-7,12,15-16H,8-11H2,(H,20,22)(H,23,24)/p-1/t15-,16-/m0/s1
InChIKeyAMCZBHHCVNIEHX-HOTGVXAUSA-M
XLogP1.80
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-2-(furan-2-yl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]cyclopropane-1-carboxamide
CID 97030333
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]piperidine-4-carboxamide
CID 119266960
cis-(1R,2S)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 97222508
trans-(1R,2R)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 97323969
1-cyclopropyl-3-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]urea
CID 51710217
3-(2-methylbenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 75554388
2-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111975161
(1R,6S)-6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 2167062
2-hydroxy-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 162665630
trans-(1S,2S)-2-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 124886542
cis-(1S,2R)-2-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 124886534
9-amino-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120992137

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6S)-6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate (CID 7119142) is (1S,6S)-6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6S)-6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6S)-6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate is O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)NCCc1csc(-c2ccccc2)n1.
What is the InChIKey of (1S,6S)-6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is AMCZBHHCVNIEHX-HOTGVXAUSA-M. The full InChI is InChI=1S/C19H20N2O3S/c22-17(15-8-4-5-9-16(15)19(23)24)20-11-10-14-12-25-18(21-14)13-6-2-1-3-7-13/h1-7,12,15-16H,8-11H2,(H,20,22)(H,23,24)/p-1/t15-,16-/m0/s1.
What are the key properties of (1S,6S)-6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate?
(1S,6S)-6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7119142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).