(1R)-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)cyclohex-3-ene-1-carboxamide

C17H19NO2S2 — CID 129356482

IUPAC(1R)-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)cyclohex-3-ene-1-carboxamide
SMILESO=C(NCC(O)(c1cccs1)c1cccs1)[C@H]1CC=CCC1
InChIInChI=1S/C17H19NO2S2/c19-16(13-6-2-1-3-7-13)18-12-17(20,14-8-4-10-21-14)15-9-5-11-22-15/h1-2,4-5,8-11,13,20H,3,6-7,12H2,(H,18,19)/t13-/m0/s1
InChIKeyYYQULKGIELTNQB-ZDUSSCGKSA-N
MW333.48 g/mol
LogP3.52
Rot. Bonds5

About (1R)-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)cyclohex-3-ene-1-carboxamide

(1R)-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)cyclohex-3-ene-1-carboxamide (PubChem CID 129356482) has the molecular formula C17H19NO2S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is (1R)-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)cyclohex-3-ene-1-carboxamide
PubChem CID129356482
Molecular FormulaC17H19NO2S2
Molecular Weight333.48 g/mol
Exact Mass333.09
IUPAC Name(1R)-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)cyclohex-3-ene-1-carboxamide
SMILESO=C(NCC(O)(c1cccs1)c1cccs1)[C@H]1CC=CCC1
InChIInChI=1S/C17H19NO2S2/c19-16(13-6-2-1-3-7-13)18-12-17(20,14-8-4-10-21-14)15-9-5-11-22-15/h1-2,4-5,8-11,13,20H,3,6-7,12H2,(H,18,19)/t13-/m0/s1
InChIKeyYYQULKGIELTNQB-ZDUSSCGKSA-N
XLogP3.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-N-[(2S)-2-hydroxy-2-phenylpropyl]cyclohex-3-ene-1-carboxamide
CID 95986212
N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]cyclopropanecarboxamide
CID 124891349
(1S)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-3-ene-1-carboxamide
CID 95986113
(1R)-N-[3-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2,2-dimethylpropyl]cyclohex-3-ene-1-carboxamide
CID 95621362
N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)oxolane-3-carboxamide
CID 121170158
N-(2-hydroxy-2-thiophen-2-ylpropyl)-4-methylcyclohexane-1-carboxamide
CID 111478212
(1S)-N-(pyridin-2-ylmethyl)cyclohex-3-ene-1-carboxamide
CID 35511492
(1S)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 94819295
N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 49056636
(1R)-N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 97417285
N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)cyclohex-3-ene-1-carboxamide
CID 122265193
N-(2-methyl-2-thiophen-2-ylpropyl)piperidine-4-carboxamide
CID 80527272

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1R)-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)cyclohex-3-ene-1-carboxamide (CID 129356482) is (1R)-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1R)-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1R)-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)cyclohex-3-ene-1-carboxamide is O=C(NCC(O)(c1cccs1)c1cccs1)[C@H]1CC=CCC1.
What is the InChIKey of (1R)-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is YYQULKGIELTNQB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19NO2S2/c19-16(13-6-2-1-3-7-13)18-12-17(20,14-8-4-10-21-14)15-9-5-11-22-15/h1-2,4-5,8-11,13,20H,3,6-7,12H2,(H,18,19)/t13-/m0/s1.
What are the key properties of (1R)-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)cyclohex-3-ene-1-carboxamide?
(1R)-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 333.48 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 129356482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).