3-(1,3-thiazol-4-yl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]prop-2-enamide

C17H19N3OS2 — CID 71881303

IUPAC3-(1,3-thiazol-4-yl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]prop-2-enamide
SMILESO=C(C=Cc1cscn1)NCc1ccc(N2CCSCC2)cc1
InChIInChI=1S/C17H19N3OS2/c21-17(6-3-15-12-23-13-19-15)18-11-14-1-4-16(5-2-14)20-7-9-22-10-8-20/h1-6,12-13H,7-11H2,(H,18,21)
InChIKeyRLJVQAZNMBDIFR-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.03
Rot. Bonds5

About 3-(1,3-thiazol-4-yl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]prop-2-enamide

3-(1,3-thiazol-4-yl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]prop-2-enamide (PubChem CID 71881303) has the molecular formula C17H19N3OS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 3-(1,3-thiazol-4-yl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-thiazol-4-yl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]prop-2-enamide
PubChem CID71881303
Molecular FormulaC17H19N3OS2
Molecular Weight345.49 g/mol
Exact Mass345.10
IUPAC Name3-(1,3-thiazol-4-yl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]prop-2-enamide
SMILESO=C(C=Cc1cscn1)NCc1ccc(N2CCSCC2)cc1
InChIInChI=1S/C17H19N3OS2/c21-17(6-3-15-12-23-13-19-15)18-11-14-1-4-16(5-2-14)20-7-9-22-10-8-20/h1-6,12-13H,7-11H2,(H,18,21)
InChIKeyRLJVQAZNMBDIFR-UHFFFAOYSA-N
XLogP3.03
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-thiomorpholin-4-ylphenyl)methylcarbamic acid
CID 66632617
1-cycloheptyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea
CID 71894125
N-[(4-thiomorpholin-4-ylphenyl)methyl]octanamide
CID 60521526
4-phenyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]butanamide
CID 60521527
1-pyrazolidin-4-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea
CID 75134247
2-(4-pyrrol-1-ylphenyl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]acetamide
CID 55854175
(E)-N-[(4-morpholin-4-ylphenyl)methyl]-3-pyridin-3-ylprop-2-enamide
CID 51092491
3,3-diphenyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]propanamide
CID 60521701
tert-butyl N-[3-oxo-3-[(4-thiomorpholin-4-ylphenyl)methylamino]propyl]carbamate
CID 47059291
1-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea
CID 167820206
N'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 110934083
2-methyl-1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939382

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-thiazol-4-yl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]prop-2-enamide?
The IUPAC name of 3-(1,3-thiazol-4-yl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]prop-2-enamide (CID 71881303) is 3-(1,3-thiazol-4-yl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-thiazol-4-yl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]prop-2-enamide?
The canonical SMILES for 3-(1,3-thiazol-4-yl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]prop-2-enamide is O=C(C=Cc1cscn1)NCc1ccc(N2CCSCC2)cc1.
What is the InChIKey of 3-(1,3-thiazol-4-yl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]prop-2-enamide?
The InChIKey is RLJVQAZNMBDIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS2/c21-17(6-3-15-12-23-13-19-15)18-11-14-1-4-16(5-2-14)20-7-9-22-10-8-20/h1-6,12-13H,7-11H2,(H,18,21).
What are the key properties of 3-(1,3-thiazol-4-yl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]prop-2-enamide?
3-(1,3-thiazol-4-yl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]prop-2-enamide has a molecular weight of 345.49 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-thiazol-4-yl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 71881303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).