2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[3-(N-ethylanilino)propyl]benzamide

C22H27N3OS2 — CID 112809982

IUPAC2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[3-(N-ethylanilino)propyl]benzamide
SMILESCCN(CCCNC(=O)c1ccccc1CSC1=NCCS1)c1ccccc1
InChIInChI=1S/C22H27N3OS2/c1-2-25(19-10-4-3-5-11-19)15-8-13-23-21(26)20-12-7-6-9-18(20)17-28-22-24-14-16-27-22/h3-7,9-12H,2,8,13-17H2,1H3,(H,23,26)
InChIKeyJELXSWZCENYYGZ-UHFFFAOYSA-N
MW413.61 g/mol
LogP4.67
Rot. Bonds9

About 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[3-(N-ethylanilino)propyl]benzamide

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[3-(N-ethylanilino)propyl]benzamide (PubChem CID 112809982) has the molecular formula C22H27N3OS2 and a molecular weight of 413.61 g/mol. Its IUPAC name is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[3-(N-ethylanilino)propyl]benzamide.

Molecular Properties

Compound Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[3-(N-ethylanilino)propyl]benzamide
PubChem CID112809982
Molecular FormulaC22H27N3OS2
Molecular Weight413.61 g/mol
Exact Mass413.16
IUPAC Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[3-(N-ethylanilino)propyl]benzamide
SMILESCCN(CCCNC(=O)c1ccccc1CSC1=NCCS1)c1ccccc1
InChIInChI=1S/C22H27N3OS2/c1-2-25(19-10-4-3-5-11-19)15-8-13-23-21(26)20-12-7-6-9-18(20)17-28-22-24-14-16-27-22/h3-7,9-12H,2,8,13-17H2,1H3,(H,23,26)
InChIKeyJELXSWZCENYYGZ-UHFFFAOYSA-N
XLogP4.67
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)-2-phenylethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide
CID 112765000
N-[2-(4-chlorophenyl)ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide
CID 112789136
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]benzamide
CID 95742865
N-[1-(4-bromophenyl)ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide
CID 112761890
N-[3-(N-ethylanilino)propyl]quinoline-5-carboxamide
CID 26035305
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(1-naphthalen-2-ylethyl)benzamide
CID 112762273
3-(N-ethylanilino)propylurea
CID 112708177
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(N-ethylanilino)propyl]pyridine-3-carboxamide
CID 35425242
methyl N-[3-(N-ethylanilino)propyl]carbamate
CID 22765561
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 41122728
N-[1-(2,4-dichlorophenyl)ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide
CID 112793420
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[3-(N-ethylanilino)propyl]benzamide
CID 24654932

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[3-(N-ethylanilino)propyl]benzamide?
The IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[3-(N-ethylanilino)propyl]benzamide (CID 112809982) is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[3-(N-ethylanilino)propyl]benzamide.
What is the SMILES notation for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[3-(N-ethylanilino)propyl]benzamide?
The canonical SMILES for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[3-(N-ethylanilino)propyl]benzamide is CCN(CCCNC(=O)c1ccccc1CSC1=NCCS1)c1ccccc1.
What is the InChIKey of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[3-(N-ethylanilino)propyl]benzamide?
The InChIKey is JELXSWZCENYYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS2/c1-2-25(19-10-4-3-5-11-19)15-8-13-23-21(26)20-12-7-6-9-18(20)17-28-22-24-14-16-27-22/h3-7,9-12H,2,8,13-17H2,1H3,(H,23,26).
What are the key properties of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[3-(N-ethylanilino)propyl]benzamide?
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[3-(N-ethylanilino)propyl]benzamide has a molecular weight of 413.61 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[3-(N-ethylanilino)propyl]benzamide is sourced from PubChem (CID 112809982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).