2-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]spiro[2.4]heptane-2-carboxamide

C18H22N4OS — CID 119066000

IUPAC2-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]spiro[2.4]heptane-2-carboxamide
SMILESO=C(NCCSc1cn[nH]n1)C1(c2ccccc2)CC12CCCC2
InChIInChI=1S/C18H22N4OS/c23-16(19-10-11-24-15-12-20-22-21-15)18(14-6-2-1-3-7-14)13-17(18)8-4-5-9-17/h1-3,6-7,12H,4-5,8-11,13H2,(H,19,23)(H,20,21,22)
InChIKeyTWBOEZZBJPPBKI-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.92
Rot. Bonds6

About 2-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]spiro[2.4]heptane-2-carboxamide

2-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]spiro[2.4]heptane-2-carboxamide (PubChem CID 119066000) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 2-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]spiro[2.4]heptane-2-carboxamide.

Molecular Properties

Compound Name2-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]spiro[2.4]heptane-2-carboxamide
PubChem CID119066000
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name2-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]spiro[2.4]heptane-2-carboxamide
SMILESO=C(NCCSc1cn[nH]n1)C1(c2ccccc2)CC12CCCC2
InChIInChI=1S/C18H22N4OS/c23-16(19-10-11-24-15-12-20-22-21-15)18(14-6-2-1-3-7-14)13-17(18)8-4-5-9-17/h1-3,6-7,12H,4-5,8-11,13H2,(H,19,23)(H,20,21,22)
InChIKeyTWBOEZZBJPPBKI-UHFFFAOYSA-N
XLogP2.92
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-phenyl-N-[2-(1H-pyrazol-5-yl)ethyl]spiro[2.4]heptane-2-carboxamide
CID 126443610
(2R)-2-phenyl-N-(2-pyridin-4-ylethyl)spiro[2.4]heptane-2-carboxamide
CID 99970498
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-phenylspiro[2.4]heptane-2-carboxamide
CID 86286558
(2S)-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-2-phenylspiro[2.4]heptane-2-carboxamide
CID 126423833
(2R)-N-[1-(hydroxymethyl)cyclopentyl]-2-phenylspiro[2.4]heptane-2-carboxamide
CID 126423700
1-phenyl-N-(2-phenylsulfanylethyl)cyclopentane-1-carboxamide
CID 39630901
N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide
CID 56745283
(2R)-N-[3-(2-ethylimidazol-1-yl)propyl]-2-phenylspiro[2.4]heptane-2-carboxamide
CID 126431492
5-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1,2-oxazole-3-carboxamide
CID 70743832
(2R)-2-phenyl-N-[[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl]spiro[2.4]heptane-2-carboxamide
CID 126433749
(2S)-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-phenylspiro[2.4]heptane-2-carboxamide
CID 126439982
6-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 56718990

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]spiro[2.4]heptane-2-carboxamide?
The IUPAC name of 2-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]spiro[2.4]heptane-2-carboxamide (CID 119066000) is 2-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]spiro[2.4]heptane-2-carboxamide.
What is the SMILES notation for 2-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]spiro[2.4]heptane-2-carboxamide?
The canonical SMILES for 2-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]spiro[2.4]heptane-2-carboxamide is O=C(NCCSc1cn[nH]n1)C1(c2ccccc2)CC12CCCC2.
What is the InChIKey of 2-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]spiro[2.4]heptane-2-carboxamide?
The InChIKey is TWBOEZZBJPPBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c23-16(19-10-11-24-15-12-20-22-21-15)18(14-6-2-1-3-7-14)13-17(18)8-4-5-9-17/h1-3,6-7,12H,4-5,8-11,13H2,(H,19,23)(H,20,21,22).
What are the key properties of 2-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]spiro[2.4]heptane-2-carboxamide?
2-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]spiro[2.4]heptane-2-carboxamide has a molecular weight of 342.47 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]spiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 119066000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).