4-[1-[3-[(E)-2-(ethylideneamino)prop-1-enyl]-4-(methylsulfanylmethyl)benzoyl]piperidin-4-yl]benzonitrile

C26H29N3OS — CID 138717701

IUPAC4-[1-[3-[(E)-2-(ethylideneamino)prop-1-enyl]-4-(methylsulfanylmethyl)benzoyl]piperidin-4-yl]benzonitrile
SMILESC/C=N/C(C)=C/c1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)ccc1CSC
InChIInChI=1S/C26H29N3OS/c1-4-28-19(2)15-25-16-23(9-10-24(25)18-31-3)26(30)29-13-11-22(12-14-29)21-7-5-20(17-27)6-8-21/h4-10,15-16,22H,11-14,18H2,1-3H3/b19-15+,28-4+
InChIKeyMJZHXIWKWPKVQL-GXWIQWEMSA-N
MW431.61 g/mol
LogP5.89
Rot. Bonds6

About 4-[1-[3-[(E)-2-(ethylideneamino)prop-1-enyl]-4-(methylsulfanylmethyl)benzoyl]piperidin-4-yl]benzonitrile

4-[1-[3-[(E)-2-(ethylideneamino)prop-1-enyl]-4-(methylsulfanylmethyl)benzoyl]piperidin-4-yl]benzonitrile (PubChem CID 138717701) has the molecular formula C26H29N3OS and a molecular weight of 431.61 g/mol. Its IUPAC name is 4-[1-[3-[(E)-2-(ethylideneamino)prop-1-enyl]-4-(methylsulfanylmethyl)benzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[3-[(E)-2-(ethylideneamino)prop-1-enyl]-4-(methylsulfanylmethyl)benzoyl]piperidin-4-yl]benzonitrile
PubChem CID138717701
Molecular FormulaC26H29N3OS
Molecular Weight431.61 g/mol
Exact Mass431.20
IUPAC Name4-[1-[3-[(E)-2-(ethylideneamino)prop-1-enyl]-4-(methylsulfanylmethyl)benzoyl]piperidin-4-yl]benzonitrile
SMILESC/C=N/C(C)=C/c1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)ccc1CSC
InChIInChI=1S/C26H29N3OS/c1-4-28-19(2)15-25-16-23(9-10-24(25)18-31-3)26(30)29-13-11-22(12-14-29)21-7-5-20(17-27)6-8-21/h4-10,15-16,22H,11-14,18H2,1-3H3/b19-15+,28-4+
InChIKeyMJZHXIWKWPKVQL-GXWIQWEMSA-N
XLogP5.89
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.61
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[1-[1-[3-amino-4-(methylsulfanylmethyl)phenyl]ethenyl]piperidin-4-yl]benzonitrile
CID 89265409
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea
CID 25133081
2-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]acetic acid
CID 68950872
N'-[2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]acetyl]pyridine-4-carbohydrazide
CID 161392922
3-[N-carbamoyl-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]propanamide
CID 68952546
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-fluorophenyl]methanesulfonamide
CID 68943849
N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]-1-phenylmethanesulfonamide
CID 25153362
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]cyclopentanecarboxamide
CID 25107001
3-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pentan-3-ylurea
CID 69168670
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N-propylbenzamide
CID 130194385
benzyl N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]carbamate
CID 24988181
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea
CID 25128972

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[(E)-2-(ethylideneamino)prop-1-enyl]-4-(methylsulfanylmethyl)benzoyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[3-[(E)-2-(ethylideneamino)prop-1-enyl]-4-(methylsulfanylmethyl)benzoyl]piperidin-4-yl]benzonitrile (CID 138717701) is 4-[1-[3-[(E)-2-(ethylideneamino)prop-1-enyl]-4-(methylsulfanylmethyl)benzoyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[3-[(E)-2-(ethylideneamino)prop-1-enyl]-4-(methylsulfanylmethyl)benzoyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[3-[(E)-2-(ethylideneamino)prop-1-enyl]-4-(methylsulfanylmethyl)benzoyl]piperidin-4-yl]benzonitrile is C/C=N/C(C)=C/c1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)ccc1CSC.
What is the InChIKey of 4-[1-[3-[(E)-2-(ethylideneamino)prop-1-enyl]-4-(methylsulfanylmethyl)benzoyl]piperidin-4-yl]benzonitrile?
The InChIKey is MJZHXIWKWPKVQL-GXWIQWEMSA-N. The full InChI is InChI=1S/C26H29N3OS/c1-4-28-19(2)15-25-16-23(9-10-24(25)18-31-3)26(30)29-13-11-22(12-14-29)21-7-5-20(17-27)6-8-21/h4-10,15-16,22H,11-14,18H2,1-3H3/b19-15+,28-4+.
What are the key properties of 4-[1-[3-[(E)-2-(ethylideneamino)prop-1-enyl]-4-(methylsulfanylmethyl)benzoyl]piperidin-4-yl]benzonitrile?
4-[1-[3-[(E)-2-(ethylideneamino)prop-1-enyl]-4-(methylsulfanylmethyl)benzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 431.61 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[(E)-2-(ethylideneamino)prop-1-enyl]-4-(methylsulfanylmethyl)benzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 138717701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).