(Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide;1-[4-(1,4-diazepan-1-yl)phenyl]ethanone

C31H40N6O2S — CID 158963666

IUPAC(Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide;1-[4-(1,4-diazepan-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCCN(/C(C)=C(/C#N)C(N)=S)CC2)cc1.CC(=O)c1ccc(N2CCCNCC2)cc1
InChIInChI=1S/C18H22N4OS.C13H18N2O/c1-13(17(12-19)18(20)24)21-8-3-9-22(11-10-21)16-6-4-15(5-7-16)14(2)23;1-11(16)12-3-5-13(6-4-12)15-9-2-7-14-8-10-15/h4-7H,3,8-11H2,1-2H3,(H2,20,24);3-6,14H,2,7-10H2,1H3/b17-13-;
InChIKeyJMXUWYHOQRHYCM-VSORCOHTSA-N
MW560.77 g/mol
LogP4.17
Rot. Bonds6

About (Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide;1-[4-(1,4-diazepan-1-yl)phenyl]ethanone

(Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide;1-[4-(1,4-diazepan-1-yl)phenyl]ethanone (PubChem CID 158963666) has the molecular formula C31H40N6O2S and a molecular weight of 560.77 g/mol. Its IUPAC name is (Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide;1-[4-(1,4-diazepan-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name(Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide;1-[4-(1,4-diazepan-1-yl)phenyl]ethanone
PubChem CID158963666
Molecular FormulaC31H40N6O2S
Molecular Weight560.77 g/mol
Exact Mass560.29
IUPAC Name(Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide;1-[4-(1,4-diazepan-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCCN(/C(C)=C(/C#N)C(N)=S)CC2)cc1.CC(=O)c1ccc(N2CCCNCC2)cc1
InChIInChI=1S/C18H22N4OS.C13H18N2O/c1-13(17(12-19)18(20)24)21-8-3-9-22(11-10-21)16-6-4-15(5-7-16)14(2)23;1-11(16)12-3-5-13(6-4-12)15-9-2-7-14-8-10-15/h4-7H,3,8-11H2,1-2H3,(H2,20,24);3-6,14H,2,7-10H2,1H3/b17-13-;
InChIKeyJMXUWYHOQRHYCM-VSORCOHTSA-N
XLogP4.17
TPSA105.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.77
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze (Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide;1-[4-(1,4-diazepan-1-yl)phenyl]ethanone with MolForge

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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
ethane;1-(4-piperazin-1-ylphenyl)ethanone
CID 142085748
2-cyano-3-(4-pyridin-3-yl-1,4-diazepan-1-yl)but-2-enethioamide
CID 90887678
azetidin-1-yl-[4-(1,4-diazepan-1-yl)phenyl]methanone
CID 69365668
4-(1,4-diazepan-1-yl)benzamide;hydrochloride
CID 68552362
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
2-[4-(4-acetylphenyl)piperazin-1-yl]-1-piperazin-1-ylethanone
CID 143404062
2-[1-(4-phenyl-1,4-diazepan-1-yl)ethylidene]propanedinitrile
CID 87798940
piperazine;1-(6-piperazin-1-ylnaphthalen-2-yl)ethanone;hydrate
CID 159731714
(Z)-2-cyano-3-(4-propan-2-ylpiperazin-1-yl)but-2-enethioamide
CID 86615190
[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]thiourea
CID 169357151

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide;1-[4-(1,4-diazepan-1-yl)phenyl]ethanone?
The IUPAC name of (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) is (Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide;1-[4-(1,4-diazepan-1-yl)phenyl]ethanone.
What is the SMILES notation for (Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide;1-[4-(1,4-diazepan-1-yl)phenyl]ethanone?
The canonical SMILES for (Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide;1-[4-(1,4-diazepan-1-yl)phenyl]ethanone is CC(=O)c1ccc(N2CCCN(/C(C)=C(/C#N)C(N)=S)CC2)cc1.CC(=O)c1ccc(N2CCCNCC2)cc1.
What is the InChIKey of (Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide;1-[4-(1,4-diazepan-1-yl)phenyl]ethanone?
The InChIKey is JMXUWYHOQRHYCM-VSORCOHTSA-N. The full InChI is InChI=1S/C18H22N4OS.C13H18N2O/c1-13(17(12-19)18(20)24)21-8-3-9-22(11-10-21)16-6-4-15(5-7-16)14(2)23;1-11(16)12-3-5-13(6-4-12)15-9-2-7-14-8-10-15/h4-7H,3,8-11H2,1-2H3,(H2,20,24);3-6,14H,2,7-10H2,1H3/b17-13-;.
What are the key properties of (Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide;1-[4-(1,4-diazepan-1-yl)phenyl]ethanone?
(Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide;1-[4-(1,4-diazepan-1-yl)phenyl]ethanone has a molecular weight of 560.77 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide;1-[4-(1,4-diazepan-1-yl)phenyl]ethanone is sourced from PubChem (CID 158963666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).