(E)-3-phenyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide

C20H22N2OS — CID 10830868

IUPAC(E)-3-phenyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1cccc(CN2CCSCC2)c1
InChIInChI=1S/C20H22N2OS/c23-20(10-9-17-5-2-1-3-6-17)21-19-8-4-7-18(15-19)16-22-11-13-24-14-12-22/h1-10,15H,11-14,16H2,(H,21,23)/b10-9+
InChIKeyZKFBTAODFMAUFI-MDZDMXLPSA-N
MW338.48 g/mol
LogP3.89
Rot. Bonds5

About (E)-3-phenyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide

(E)-3-phenyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide (PubChem CID 10830868) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is (E)-3-phenyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
PubChem CID10830868
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name(E)-3-phenyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1cccc(CN2CCSCC2)c1
InChIInChI=1S/C20H22N2OS/c23-20(10-9-17-5-2-1-3-6-17)21-19-8-4-7-18(15-19)16-22-11-13-24-14-12-22/h1-10,15H,11-14,16H2,(H,21,23)/b10-9+
InChIKeyZKFBTAODFMAUFI-MDZDMXLPSA-N
XLogP3.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]acetic acid
CID 12818891
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CID 34455096
1-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 47068938
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
CID 1128763
(E)-N-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-enamide
CID 950916
1-amino-N-[3-(thiomorpholin-4-ylmethyl)phenyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119869772
2-(4-aminophenyl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 119869757
N-methyl-N-[2-oxo-2-[3-(thiomorpholin-4-ylmethyl)anilino]ethyl]benzamide
CID 49005460
N-[[3-(thiomorpholin-4-ylmethyl)phenyl]methylideneamino]aniline
CID 169381897
3-(5-bromothiophen-2-yl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
CID 76869924
2-propan-2-ylsulfonyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]propanamide
CID 49005209
(Z)-3-(furan-2-yl)-N-[3-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 97456575

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide (CID 10830868) is (E)-3-phenyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccccc1)Nc1cccc(CN2CCSCC2)c1.
What is the InChIKey of (E)-3-phenyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide?
The InChIKey is ZKFBTAODFMAUFI-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H22N2OS/c23-20(10-9-17-5-2-1-3-6-17)21-19-8-4-7-18(15-19)16-22-11-13-24-14-12-22/h1-10,15H,11-14,16H2,(H,21,23)/b10-9+.
What are the key properties of (E)-3-phenyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide?
(E)-3-phenyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 338.48 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 10830868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).