(E)-3-(5-chlorothiophen-2-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

C18H16ClN3OS — CID 1279987

IUPAC(E)-3-(5-chlorothiophen-2-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)s1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H16ClN3OS/c19-17-7-6-16(24-17)12-14(13-20)18(23)22-10-8-21(9-11-22)15-4-2-1-3-5-15/h1-7,12H,8-11H2/b14-12+
InChIKeySVEUVWYUJDLSIZ-WYMLVPIESA-N
MW357.87 g/mol
LogP3.66
Rot. Bonds3

About (E)-3-(5-chlorothiophen-2-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

(E)-3-(5-chlorothiophen-2-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 1279987) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is (E)-3-(5-chlorothiophen-2-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(5-chlorothiophen-2-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
PubChem CID1279987
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC Name(E)-3-(5-chlorothiophen-2-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)s1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H16ClN3OS/c19-17-7-6-16(24-17)12-14(13-20)18(23)22-10-8-21(9-11-22)15-4-2-1-3-5-15/h1-7,12H,8-11H2/b14-12+
InChIKeySVEUVWYUJDLSIZ-WYMLVPIESA-N
XLogP3.66
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenylpiperazine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 787996
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 1277844
2-[2,6-dibromo-4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenoxy]acetic acid
CID 124534190
(E)-3-(5-bromo-2-hydroxy-3-iodophenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534171
1-[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832353
2-[3-[(E)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]indol-1-yl]acetic acid
CID 67274102
(E)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2427260
(E)-3-(2-ethoxynaphthalen-1-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 1356957
(Z)-2-(4-phenylpiperazine-1-carbonyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enenitrile
CID 1277837
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534231
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile
CID 2435962
(Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534184

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chlorothiophen-2-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(5-chlorothiophen-2-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (CID 1279987) is (E)-3-(5-chlorothiophen-2-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(5-chlorothiophen-2-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(5-chlorothiophen-2-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is N#C/C(=C\c1ccc(Cl)s1)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (E)-3-(5-chlorothiophen-2-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is SVEUVWYUJDLSIZ-WYMLVPIESA-N. The full InChI is InChI=1S/C18H16ClN3OS/c19-17-7-6-16(24-17)12-14(13-20)18(23)22-10-8-21(9-11-22)15-4-2-1-3-5-15/h1-7,12H,8-11H2/b14-12+.
What are the key properties of (E)-3-(5-chlorothiophen-2-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
(E)-3-(5-chlorothiophen-2-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 357.87 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chlorothiophen-2-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 1279987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).