2-cyano-3-(4-pyridin-3-yl-1,4-diazepan-1-yl)but-2-enethioamide

C15H19N5S — CID 90887678

IUPAC2-cyano-3-(4-pyridin-3-yl-1,4-diazepan-1-yl)but-2-enethioamide
SMILESCC(=C(C#N)C(N)=S)N1CCCN(c2cccnc2)CC1
InChIInChI=1S/C15H19N5S/c1-12(14(10-16)15(17)21)19-6-3-7-20(9-8-19)13-4-2-5-18-11-13/h2,4-5,11H,3,6-9H2,1H3,(H2,17,21)
InChIKeyOPYIPQHSSXUINS-UHFFFAOYSA-N
MW301.42 g/mol
LogP1.68
Rot. Bonds3

About 2-cyano-3-(4-pyridin-3-yl-1,4-diazepan-1-yl)but-2-enethioamide

2-cyano-3-(4-pyridin-3-yl-1,4-diazepan-1-yl)but-2-enethioamide (PubChem CID 90887678) has the molecular formula C15H19N5S and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-cyano-3-(4-pyridin-3-yl-1,4-diazepan-1-yl)but-2-enethioamide.

Molecular Properties

Compound Name2-cyano-3-(4-pyridin-3-yl-1,4-diazepan-1-yl)but-2-enethioamide
PubChem CID90887678
Molecular FormulaC15H19N5S
Molecular Weight301.42 g/mol
Exact Mass301.14
IUPAC Name2-cyano-3-(4-pyridin-3-yl-1,4-diazepan-1-yl)but-2-enethioamide
SMILESCC(=C(C#N)C(N)=S)N1CCCN(c2cccnc2)CC1
InChIInChI=1S/C15H19N5S/c1-12(14(10-16)15(17)21)19-6-3-7-20(9-8-19)13-4-2-5-18-11-13/h2,4-5,11H,3,6-9H2,1H3,(H2,17,21)
InChIKeyOPYIPQHSSXUINS-UHFFFAOYSA-N
XLogP1.68
TPSA69.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide
CID 87799095
(E)-2-cyano-3-[4-(4-methoxyphenyl)piperazin-1-yl]but-2-enethioamide
CID 87798823
3-amino-4-(4-pyridin-4-yl-1,4-diazepan-1-yl)thieno[2,3-b]pyridine-2-carboxamide;(Z)-2-cyano-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)but-2-enethioamide
CID 157475799
(Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide;1-[4-(1,4-diazepan-1-yl)phenyl]ethanone
CID 158963666
2-[1-(4-phenyl-1,4-diazepan-1-yl)ethylidene]propanedinitrile
CID 87798940
N-phenyl-4-pyridin-3-yl-1,4-diazepane-1-carboxamide
CID 118068179
1-ethyl-4-pyridin-3-yl-1,4-diazepane
CID 22478498
(Z)-2-cyano-3-(4-propan-2-ylpiperazin-1-yl)but-2-enethioamide
CID 86615190
ethane;1-methyl-4-pyridin-3-ylpiperazine
CID 144911309
1-pyridin-3-ylpiperidine-4-carbonitrile
CID 71721220
(3R)-N,N-dimethyl-3-(4-pyridin-3-ylpiperazine-1-carbonyl)piperidine-1-carboxamide
CID 97191479
(4-pyridin-3-ylpiperazin-1-yl)phosphane
CID 21025744

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-pyridin-3-yl-1,4-diazepan-1-yl)but-2-enethioamide?
The IUPAC name of 2-cyano-3-(4-pyridin-3-yl-1,4-diazepan-1-yl)but-2-enethioamide (CID 90887678) is 2-cyano-3-(4-pyridin-3-yl-1,4-diazepan-1-yl)but-2-enethioamide.
What is the SMILES notation for 2-cyano-3-(4-pyridin-3-yl-1,4-diazepan-1-yl)but-2-enethioamide?
The canonical SMILES for 2-cyano-3-(4-pyridin-3-yl-1,4-diazepan-1-yl)but-2-enethioamide is CC(=C(C#N)C(N)=S)N1CCCN(c2cccnc2)CC1.
What is the InChIKey of 2-cyano-3-(4-pyridin-3-yl-1,4-diazepan-1-yl)but-2-enethioamide?
The InChIKey is OPYIPQHSSXUINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5S/c1-12(14(10-16)15(17)21)19-6-3-7-20(9-8-19)13-4-2-5-18-11-13/h2,4-5,11H,3,6-9H2,1H3,(H2,17,21).
What are the key properties of 2-cyano-3-(4-pyridin-3-yl-1,4-diazepan-1-yl)but-2-enethioamide?
2-cyano-3-(4-pyridin-3-yl-1,4-diazepan-1-yl)but-2-enethioamide has a molecular weight of 301.42 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-pyridin-3-yl-1,4-diazepan-1-yl)but-2-enethioamide is sourced from PubChem (CID 90887678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).