3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C17H21N7O2S — CID 169343936

IUPAC3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC1CCCN(c2ccc(S(C)(=O)=O)c(NC=C(C#N)c3nn[nH]n3)c2)C1
InChIInChI=1S/C17H21N7O2S/c1-12-4-3-7-24(11-12)14-5-6-16(27(2,25)26)15(8-14)19-10-13(9-18)17-20-22-23-21-17/h5-6,8,10,12,19H,3-4,7,11H2,1-2H3,(H,20,21,22,23)
InChIKeyAOMXLCFXDBSALJ-UHFFFAOYSA-N
MW387.47 g/mol
LogP1.82
Rot. Bonds5

About 3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343936) has the molecular formula C17H21N7O2S and a molecular weight of 387.47 g/mol. Its IUPAC name is 3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343936
Molecular FormulaC17H21N7O2S
Molecular Weight387.47 g/mol
Exact Mass387.15
IUPAC Name3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC1CCCN(c2ccc(S(C)(=O)=O)c(NC=C(C#N)c3nn[nH]n3)c2)C1
InChIInChI=1S/C17H21N7O2S/c1-12-4-3-7-24(11-12)14-5-6-16(27(2,25)26)15(8-14)19-10-13(9-18)17-20-22-23-21-17/h5-6,8,10,12,19H,3-4,7,11H2,1-2H3,(H,20,21,22,23)
InChIKeyAOMXLCFXDBSALJ-UHFFFAOYSA-N
XLogP1.82
TPSA127.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343173
2-[[5-(3-methylpiperidin-1-yl)-2-propan-2-ylsulfonylanilino]methylidene]propanedinitrile
CID 168543366
2-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]ethene-1,1,2-tricarbonitrile
CID 168607800
3-(2-chloro-5-morpholin-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346682
1-(2-hydroxyethyl)-3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]pyrrole-2,5-dione
CID 168560047
tert-butyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 169342694
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 169345263
methyl 1-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]piperidine-4-carboxylate
CID 169346022
3-[3-(2-methyl-5-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342849
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-5-methylbenzenesulfonic acid
CID 169345530
3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346568
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
CID 169346911

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343936) is 3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CC1CCCN(c2ccc(S(C)(=O)=O)c(NC=C(C#N)c3nn[nH]n3)c2)C1.
What is the InChIKey of 3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is AOMXLCFXDBSALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O2S/c1-12-4-3-7-24(11-12)14-5-6-16(27(2,25)26)15(8-14)19-10-13(9-18)17-20-22-23-21-17/h5-6,8,10,12,19H,3-4,7,11H2,1-2H3,(H,20,21,22,23).
What are the key properties of 3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 387.47 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).