(E)-3-(4-methylsulfanylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]prop-2-enenitrile

C21H20N4O3S — CID 8684825

IUPAC(E)-3-(4-methylsulfanylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]prop-2-enenitrile
SMILESCSc1ccc(/C=C(\C#N)C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C21H20N4O3S/c1-29-20-8-2-16(3-9-20)14-17(15-22)21(26)24-12-10-23(11-13-24)18-4-6-19(7-5-18)25(27)28/h2-9,14H,10-13H2,1H3/b17-14+
InChIKeyGBWQFHMGLKUAQK-SAPNQHFASA-N
MW408.48 g/mol
LogP3.57
Rot. Bonds5

About (E)-3-(4-methylsulfanylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]prop-2-enenitrile

(E)-3-(4-methylsulfanylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]prop-2-enenitrile (PubChem CID 8684825) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is (E)-3-(4-methylsulfanylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-methylsulfanylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]prop-2-enenitrile
PubChem CID8684825
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name(E)-3-(4-methylsulfanylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]prop-2-enenitrile
SMILESCSc1ccc(/C=C(\C#N)C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C21H20N4O3S/c1-29-20-8-2-16(3-9-20)14-17(15-22)21(26)24-12-10-23(11-13-24)18-4-6-19(7-5-18)25(27)28/h2-9,14H,10-13H2,1H3/b17-14+
InChIKeyGBWQFHMGLKUAQK-SAPNQHFASA-N
XLogP3.57
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-methylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione
CID 7328992
(Z)-3-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534312
3-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 3850586
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 9081888
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]sulfanylpropan-1-one
CID 4166020
(Z)-3-(2-chloro-5-nitroanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854829
(E)-3-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126015085
2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 2732895
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 736695
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789
(Z)-2-(4-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 977304
3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one
CID 9161129

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylsulfanylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
The IUPAC name of (E)-3-(4-methylsulfanylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]prop-2-enenitrile (CID 8684825) is (E)-3-(4-methylsulfanylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-methylsulfanylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-methylsulfanylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]prop-2-enenitrile is CSc1ccc(/C=C(\C#N)C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of (E)-3-(4-methylsulfanylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
The InChIKey is GBWQFHMGLKUAQK-SAPNQHFASA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-29-20-8-2-16(3-9-20)14-17(15-22)21(26)24-12-10-23(11-13-24)18-4-6-19(7-5-18)25(27)28/h2-9,14H,10-13H2,1H3/b17-14+.
What are the key properties of (E)-3-(4-methylsulfanylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
(E)-3-(4-methylsulfanylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]prop-2-enenitrile has a molecular weight of 408.48 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylsulfanylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 8684825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).