3-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide

C21H26ClN3O2S — CID 8694053

IUPAC3-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide
SMILESC=CCN(CC(=O)Nc1cccc(C(=O)N(CC)CC)c1)Cc1ccc(Cl)s1
InChIInChI=1S/C21H26ClN3O2S/c1-4-12-24(14-18-10-11-19(22)28-18)15-20(26)23-17-9-7-8-16(13-17)21(27)25(5-2)6-3/h4,7-11,13H,1,5-6,12,14-15H2,2-3H3,(H,23,26)
InChIKeyJPEPDRASXWMFGQ-UHFFFAOYSA-N
MW419.98 g/mol
LogP4.51
Rot. Bonds10

About 3-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide

3-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide (PubChem CID 8694053) has the molecular formula C21H26ClN3O2S and a molecular weight of 419.98 g/mol. Its IUPAC name is 3-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name3-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide
PubChem CID8694053
Molecular FormulaC21H26ClN3O2S
Molecular Weight419.98 g/mol
Exact Mass419.14
IUPAC Name3-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide
SMILESC=CCN(CC(=O)Nc1cccc(C(=O)N(CC)CC)c1)Cc1ccc(Cl)s1
InChIInChI=1S/C21H26ClN3O2S/c1-4-12-24(14-18-10-11-19(22)28-18)15-20(26)23-17-9-7-8-16(13-17)21(27)25(5-2)6-3/h4,7-11,13H,1,5-6,12,14-15H2,2-3H3,(H,23,26)
InChIKeyJPEPDRASXWMFGQ-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

4-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide
CID 9298098
3-acetamido-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzamide
CID 34132033
N,N-diethyl-3-[[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetyl]amino]benzamide
CID 40700702
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-propan-2-ylphenyl)acetamide
CID 9298290
N-[(5-chlorothiophen-2-yl)methyl]-3-methylsulfonyl-N-prop-2-enylbenzamide
CID 51177453
2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(3-methoxyphenyl)acetamide
CID 9299825
N,N-diethyl-3-(prop-2-enoylamino)benzamide
CID 43616413
N,N'-bis[3-(diethylcarbamoyl)phenyl]decanediamide
CID 17194651
N-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 55535244
3-(carbamoylamino)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 29214137
3-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-N,N-dimethylbenzamide
CID 55698318
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-[(1R)-1-phenylethyl]acetamide
CID 9298310

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide?
The IUPAC name of 3-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide (CID 8694053) is 3-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide.
What is the SMILES notation for 3-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide?
The canonical SMILES for 3-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide is C=CCN(CC(=O)Nc1cccc(C(=O)N(CC)CC)c1)Cc1ccc(Cl)s1.
What is the InChIKey of 3-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide?
The InChIKey is JPEPDRASXWMFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2S/c1-4-12-24(14-18-10-11-19(22)28-18)15-20(26)23-17-9-7-8-16(13-17)21(27)25(5-2)6-3/h4,7-11,13H,1,5-6,12,14-15H2,2-3H3,(H,23,26).
What are the key properties of 3-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide?
3-[[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 3-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide is sourced from PubChem (CID 8694053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).