(E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C25H31N3OS — CID 22777662

IUPAC(E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)CC1
InChIInChI=1S/C25H31N3OS/c1-18(2)21-7-4-20(5-8-21)6-13-24(29)27-25(30)26-22-9-11-23(12-10-22)28-16-14-19(3)15-17-28/h4-13,18-19H,14-17H2,1-3H3,(H2,26,27,29,30)/b13-6+
InChIKeyIZHSZWPRPHUMKB-AWNIVKPZSA-N
MW421.61 g/mol
LogP5.57
Rot. Bonds5

About (E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 22777662) has the molecular formula C25H31N3OS and a molecular weight of 421.61 g/mol. Its IUPAC name is (E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID22777662
Molecular FormulaC25H31N3OS
Molecular Weight421.61 g/mol
Exact Mass421.22
IUPAC Name(E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)CC1
InChIInChI=1S/C25H31N3OS/c1-18(2)21-7-4-20(5-8-21)6-13-24(29)27-25(30)26-22-9-11-23(12-10-22)28-16-14-19(3)15-17-28/h4-13,18-19H,14-17H2,1-3H3,(H2,26,27,29,30)/b13-6+
InChIKeyIZHSZWPRPHUMKB-AWNIVKPZSA-N
XLogP5.57
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 22777662) is (E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is CC1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)CC1.
What is the InChIKey of (E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is IZHSZWPRPHUMKB-AWNIVKPZSA-N. The full InChI is InChI=1S/C25H31N3OS/c1-18(2)21-7-4-20(5-8-21)6-13-24(29)27-25(30)26-22-9-11-23(12-10-22)28-16-14-19(3)15-17-28/h4-13,18-19H,14-17H2,1-3H3,(H2,26,27,29,30)/b13-6+.
What are the key properties of (E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 421.61 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 22777662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).