(E)-3-(2-methoxyphenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide

C23H25N3O3S — CID 26168074

IUPAC(E)-3-(2-methoxyphenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C23H25N3O3S/c1-29-20-8-4-3-7-17(20)11-14-21(27)25-23(30)24-19-12-9-18(10-13-19)22(28)26-15-5-2-6-16-26/h3-4,7-14H,2,5-6,15-16H2,1H3,(H2,24,25,27,30)/b14-11+
InChIKeyHFBQKSOCPHGEKG-SDNWHVSQSA-N
MW423.54 g/mol
LogP3.85
Rot. Bonds5

About (E)-3-(2-methoxyphenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide

(E)-3-(2-methoxyphenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 26168074) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is (E)-3-(2-methoxyphenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methoxyphenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
PubChem CID26168074
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name(E)-3-(2-methoxyphenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C23H25N3O3S/c1-29-20-8-4-3-7-17(20)11-14-21(27)25-23(30)24-19-12-9-18(10-13-19)22(28)26-15-5-2-6-16-26/h3-4,7-14H,2,5-6,15-16H2,1H3,(H2,24,25,27,30)/b14-11+
InChIKeyHFBQKSOCPHGEKG-SDNWHVSQSA-N
XLogP3.85
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-acetylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3347154
methyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 6151796
N-(azepane-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 927039
3-(2-methoxyphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
CID 4650029
2-methoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26168076
N-[(4-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926948
4-tert-butyl-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235242
N-[4-[[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 5129481
N-[(4-cyanophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926956
(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 26159911
4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 17205311
(E)-3-(2-methylphenyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 24655371

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxyphenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-methoxyphenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide (CID 26168074) is (E)-3-(2-methoxyphenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methoxyphenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-methoxyphenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide is COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1.
What is the InChIKey of (E)-3-(2-methoxyphenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is HFBQKSOCPHGEKG-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-29-20-8-4-3-7-17(20)11-14-21(27)25-23(30)24-19-12-9-18(10-13-19)22(28)26-15-5-2-6-16-26/h3-4,7-14H,2,5-6,15-16H2,1H3,(H2,24,25,27,30)/b14-11+.
What are the key properties of (E)-3-(2-methoxyphenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide?
(E)-3-(2-methoxyphenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 423.54 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxyphenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 26168074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).