(E)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide

C25H25N3O3S — CID 17274359

IUPAC(E)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C25H25N3O3S/c29-24(13-11-22-10-12-23(31-22)20-4-2-1-3-5-20)27-25(32)26-21-8-6-19(7-9-21)18-28-14-16-30-17-15-28/h1-13H,14-18H2,(H2,26,27,29,32)/b13-11+
InChIKeyZQKLQEDXVMWIGA-ACCUITESSA-N
MW447.56 g/mol
LogP4.31
Rot. Bonds6

About (E)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide

(E)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (PubChem CID 17274359) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is (E)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
PubChem CID17274359
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name(E)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C25H25N3O3S/c29-24(13-11-22-10-12-23(31-22)20-4-2-1-3-5-20)27-25(32)26-21-8-6-19(7-9-21)18-28-14-16-30-17-15-28/h1-13H,14-18H2,(H2,26,27,29,32)/b13-11+
InChIKeyZQKLQEDXVMWIGA-ACCUITESSA-N
XLogP4.31
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17274686
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 71951984
(E)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17313460
(E)-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17334751
(E)-N-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-enamide
CID 950916
(E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17336141
4-tert-butyl-N-[4-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17274324
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 17111488
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(phenylcarbamothioyl)prop-2-enamide
CID 19630661
N-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 3904939
N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 71951983
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 17317979

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (CID 17274359) is (E)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of (E)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The InChIKey is ZQKLQEDXVMWIGA-ACCUITESSA-N. The full InChI is InChI=1S/C25H25N3O3S/c29-24(13-11-22-10-12-23(31-22)20-4-2-1-3-5-20)27-25(32)26-21-8-6-19(7-9-21)18-28-14-16-30-17-15-28/h1-13H,14-18H2,(H2,26,27,29,32)/b13-11+.
What are the key properties of (E)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
(E)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide has a molecular weight of 447.56 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 17274359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).