3-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]-N-ethylbenzamide

C20H25ClN4O2S — CID 8617691

IUPAC3-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(NC(=O)CN2CCN(Cc3ccc(Cl)s3)CC2)c1
InChIInChI=1S/C20H25ClN4O2S/c1-2-22-20(27)15-4-3-5-16(12-15)23-19(26)14-25-10-8-24(9-11-25)13-17-6-7-18(21)28-17/h3-7,12H,2,8-11,13-14H2,1H3,(H,22,27)(H,23,26)
InChIKeyQWGVNUWRMLERAY-UHFFFAOYSA-N
MW420.97 g/mol
LogP2.91
Rot. Bonds7

About 3-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]-N-ethylbenzamide

3-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]-N-ethylbenzamide (PubChem CID 8617691) has the molecular formula C20H25ClN4O2S and a molecular weight of 420.97 g/mol. Its IUPAC name is 3-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]-N-ethylbenzamide
PubChem CID8617691
Molecular FormulaC20H25ClN4O2S
Molecular Weight420.97 g/mol
Exact Mass420.14
IUPAC Name3-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(NC(=O)CN2CCN(Cc3ccc(Cl)s3)CC2)c1
InChIInChI=1S/C20H25ClN4O2S/c1-2-22-20(27)15-4-3-5-16(12-15)23-19(26)14-25-10-8-24(9-11-25)13-17-6-7-18(21)28-17/h3-7,12H,2,8-11,13-14H2,1H3,(H,22,27)(H,23,26)
InChIKeyQWGVNUWRMLERAY-UHFFFAOYSA-N
XLogP2.91
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9262222
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylacetamide
CID 30962910
3-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-N-ethylbenzamide
CID 47010706
N-butan-2-yl-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetamide
CID 47007098
3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-N-ethylbenzamide
CID 8539004
3-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-N-ethylbenzamide
CID 47077545
3-[[2-(azocan-1-yl)acetyl]amino]-N-methylbenzamide
CID 8679990
N-butyl-3-[(2-morpholin-4-ylacetyl)amino]benzamide
CID 54813916
N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 9258558
N-butyl-3-[(2-piperidin-1-ylacetyl)amino]benzamide
CID 54814797
ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 9262168
N-(2-chloro-3-pyridinyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetamide
CID 8710481

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]-N-ethylbenzamide?
The IUPAC name of 3-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]-N-ethylbenzamide (CID 8617691) is 3-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]-N-ethylbenzamide.
What is the SMILES notation for 3-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]-N-ethylbenzamide?
The canonical SMILES for 3-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]-N-ethylbenzamide is CCNC(=O)c1cccc(NC(=O)CN2CCN(Cc3ccc(Cl)s3)CC2)c1.
What is the InChIKey of 3-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]-N-ethylbenzamide?
The InChIKey is QWGVNUWRMLERAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2S/c1-2-22-20(27)15-4-3-5-16(12-15)23-19(26)14-25-10-8-24(9-11-25)13-17-6-7-18(21)28-17/h3-7,12H,2,8-11,13-14H2,1H3,(H,22,27)(H,23,26).
What are the key properties of 3-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]-N-ethylbenzamide?
3-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]-N-ethylbenzamide has a molecular weight of 420.97 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]-N-ethylbenzamide is sourced from PubChem (CID 8617691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).