4-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide

C21H26ClN3O2S — CID 9298098

IUPAC4-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide
SMILESC=CCN(CC(=O)Nc1ccc(C(=O)N(CC)CC)cc1)Cc1ccc(Cl)s1
InChIInChI=1S/C21H26ClN3O2S/c1-4-13-24(14-18-11-12-19(22)28-18)15-20(26)23-17-9-7-16(8-10-17)21(27)25(5-2)6-3/h4,7-12H,1,5-6,13-15H2,2-3H3,(H,23,26)
InChIKeyCAIBSWCLJSCQRL-UHFFFAOYSA-N
MW419.98 g/mol
LogP4.51
Rot. Bonds10

About 4-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide

4-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide (PubChem CID 9298098) has the molecular formula C21H26ClN3O2S and a molecular weight of 419.98 g/mol. Its IUPAC name is 4-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide
PubChem CID9298098
Molecular FormulaC21H26ClN3O2S
Molecular Weight419.98 g/mol
Exact Mass419.14
IUPAC Name4-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide
SMILESC=CCN(CC(=O)Nc1ccc(C(=O)N(CC)CC)cc1)Cc1ccc(Cl)s1
InChIInChI=1S/C21H26ClN3O2S/c1-4-13-24(14-18-11-12-19(22)28-18)15-20(26)23-17-9-7-16(8-10-17)21(27)25(5-2)6-3/h4,7-12H,1,5-6,13-15H2,2-3H3,(H,23,26)
InChIKeyCAIBSWCLJSCQRL-UHFFFAOYSA-N
XLogP4.51
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide
CID 8694053
4-(carbamoylamino)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzamide
CID 39911710
N-[(5-chlorothiophen-2-yl)methyl]-4-(cyclopropanecarbonylamino)-N-ethylbenzamide
CID 24655699
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-propan-2-ylphenyl)acetamide
CID 9298290
4-[[2-(dimethylamino)acetyl]amino]-N,N-diethylbenzamide
CID 54843896
2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-fluorophenyl)acetamide
CID 9299962
4-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-N-ethyl-N-phenylbenzamide
CID 54817927
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-[(1R)-1-phenylethyl]acetamide
CID 9298310
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146937
N-(2-bromo-4,6-difluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetamide
CID 78828504
N,N'-bis[4-(diethylcarbamoyl)phenyl]decanediamide
CID 17196837
N-[(5-chlorothiophen-2-yl)methyl]-4-(methoxyiminomethyl)-N-prop-2-enylbenzamide
CID 102603636

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide?
The IUPAC name of 4-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide (CID 9298098) is 4-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide is C=CCN(CC(=O)Nc1ccc(C(=O)N(CC)CC)cc1)Cc1ccc(Cl)s1.
What is the InChIKey of 4-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide?
The InChIKey is CAIBSWCLJSCQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2S/c1-4-13-24(14-18-11-12-19(22)28-18)15-20(26)23-17-9-7-16(8-10-17)21(27)25(5-2)6-3/h4,7-12H,1,5-6,13-15H2,2-3H3,(H,23,26).
What are the key properties of 4-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide?
4-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide has a molecular weight of 419.98 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide is sourced from PubChem (CID 9298098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).