4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide

C19H21N3O4S2 — CID 46287509

IUPAC4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2sc(=S)n(Cc3ccco3)c2N)cc1OC
InChIInChI=1S/C19H21N3O4S2/c1-24-14-6-5-12(10-15(14)25-2)7-8-21-18(23)16-17(20)22(19(27)28-16)11-13-4-3-9-26-13/h3-6,9-10H,7-8,11,20H2,1-2H3,(H,21,23)
InChIKeyQJTSHLWBKPVQJG-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.49
Rot. Bonds8

About 4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide

4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 46287509) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID46287509
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC Name4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2sc(=S)n(Cc3ccco3)c2N)cc1OC
InChIInChI=1S/C19H21N3O4S2/c1-24-14-6-5-12(10-15(14)25-2)7-8-21-18(23)16-17(20)22(19(27)28-16)11-13-4-3-9-26-13/h3-6,9-10H,7-8,11,20H2,1-2H3,(H,21,23)
InChIKeyQJTSHLWBKPVQJG-UHFFFAOYSA-N
XLogP3.49
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3237100
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(furan-2-ylmethyl)propanediamide
CID 108945055
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 2954103
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2S)-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-2-yl]benzamide
CID 126415978
2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide
CID 111035892
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(furan-2-ylmethylamino)-6-methylpyrimidine-4-carboxamide
CID 109326799
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 122169377
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4R)-1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 126417608
2-amino-N-[2-(furan-2-yl)ethyl]-6-methoxybenzamide
CID 81421132
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-yl)urea
CID 108868367
1-cyclopropyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(furan-2-ylmethyl)urea
CID 39977410
N-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]furan-2-carboxamide
CID 9270038

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 46287509) is 4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is COc1ccc(CCNC(=O)c2sc(=S)n(Cc3ccco3)c2N)cc1OC.
What is the InChIKey of 4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is QJTSHLWBKPVQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-24-14-6-5-12(10-15(14)25-2)7-8-21-18(23)16-17(20)22(19(27)28-16)11-13-4-3-9-26-13/h3-6,9-10H,7-8,11,20H2,1-2H3,(H,21,23).
What are the key properties of 4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 46287509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).