(1S)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]cyclohex-3-ene-1-carboxamide

C17H18N2OS — CID 99877543

IUPAC(1S)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCc1cncc(-c2ccsc2)c1)[C@@H]1CC=CCC1
InChIInChI=1S/C17H18N2OS/c20-17(14-4-2-1-3-5-14)19-10-13-8-16(11-18-9-13)15-6-7-21-12-15/h1-2,6-9,11-12,14H,3-5,10H2,(H,19,20)/t14-/m1/s1
InChIKeyQLNSHWOLXGPQAI-CQSZACIVSA-N
MW298.41 g/mol
LogP3.78
Rot. Bonds4

About (1S)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]cyclohex-3-ene-1-carboxamide

(1S)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]cyclohex-3-ene-1-carboxamide (PubChem CID 99877543) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is (1S)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]cyclohex-3-ene-1-carboxamide
PubChem CID99877543
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name(1S)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCc1cncc(-c2ccsc2)c1)[C@@H]1CC=CCC1
InChIInChI=1S/C17H18N2OS/c20-17(14-4-2-1-3-5-14)19-10-13-8-16(11-18-9-13)15-6-7-21-12-15/h1-2,6-9,11-12,14H,3-5,10H2,(H,19,20)/t14-/m1/s1
InChIKeyQLNSHWOLXGPQAI-CQSZACIVSA-N
XLogP3.78
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(furan-3-yl)-3-pyridinyl]methyl]cyclohex-3-ene-1-carboxamide
CID 119106241
2-cyclopentylsulfanyl-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]acetamide
CID 90627949
1-(1-adamantyl)-3-[(5-thiophen-3-yl-3-pyridinyl)methyl]urea
CID 90628030
1-(1,3-benzoxazol-2-yl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 90628011
(3S)-1-(4-methoxyphenyl)-5-oxo-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide
CID 99877540
4-(4-methylphenyl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]benzamide
CID 90627855
(1R)-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 125447493
cis-(1R,3S)-3-[(3-thiophen-3-ylphenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 167759494
2-pyridin-3-yloxy-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]acetamide
CID 90627965
N-[(5-thiophen-3-yl-3-pyridinyl)methyl]-1H-indole-3-carboxamide
CID 90627962
3-fluoro-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]benzamide
CID 90627943
N-[(4-bromothiophen-2-yl)methyl]cyclohex-3-ene-1-carboxamide
CID 47250169

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]cyclohex-3-ene-1-carboxamide (CID 99877543) is (1S)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]cyclohex-3-ene-1-carboxamide is O=C(NCc1cncc(-c2ccsc2)c1)[C@@H]1CC=CCC1.
What is the InChIKey of (1S)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is QLNSHWOLXGPQAI-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18N2OS/c20-17(14-4-2-1-3-5-14)19-10-13-8-16(11-18-9-13)15-6-7-21-12-15/h1-2,6-9,11-12,14H,3-5,10H2,(H,19,20)/t14-/m1/s1.
What are the key properties of (1S)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 298.41 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 99877543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).