2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride

C16H21Cl2N3OS — CID 119915001

IUPAC2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
SMILESCN(CC(=O)N1CCNCC1)Cc1sc2ccccc2c1Cl.Cl
InChIInChI=1S/C16H20ClN3OS.ClH/c1-19(11-15(21)20-8-6-18-7-9-20)10-14-16(17)12-4-2-3-5-13(12)22-14;/h2-5,18H,6-11H2,1H3;1H
InChIKeyMBXIPMDYQVLEAG-UHFFFAOYSA-N
MW374.34 g/mol
LogP2.84
Rot. Bonds4

About 2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride

2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride (PubChem CID 119915001) has the molecular formula C16H21Cl2N3OS and a molecular weight of 374.34 g/mol. Its IUPAC name is 2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride.

Molecular Properties

Compound Name2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
PubChem CID119915001
Molecular FormulaC16H21Cl2N3OS
Molecular Weight374.34 g/mol
Exact Mass373.08
IUPAC Name2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
SMILESCN(CC(=O)N1CCNCC1)Cc1sc2ccccc2c1Cl.Cl
InChIInChI=1S/C16H20ClN3OS.ClH/c1-19(11-15(21)20-8-6-18-7-9-20)10-14-16(17)12-4-2-3-5-13(12)22-14;/h2-5,18H,6-11H2,1H3;1H
InChIKeyMBXIPMDYQVLEAG-UHFFFAOYSA-N
XLogP2.84
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 114321058
methyl 4-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]butanoate
CID 62012509
2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 102841504
N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)-1-benzothiophene-3-carboxamide
CID 119454757
3-[[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride
CID 172910767
2-[(4-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 54904212
2-[methyl(thiophen-3-ylmethyl)amino]-1-piperazin-1-ylethanone
CID 55025197
N-(2,6-dichlorophenyl)-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]acetamide;hydrochloride
CID 119914958
2-[methyl(pyridin-4-ylmethyl)amino]-1-piperazin-1-ylethanone
CID 61018269
2-[(4-methoxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119929401
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-2-morpholin-2-ylacetamide;hydrochloride
CID 154903609
N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide
CID 119454600

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride?
The IUPAC name of 2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride (CID 119915001) is 2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride.
What is the SMILES notation for 2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride?
The canonical SMILES for 2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride is CN(CC(=O)N1CCNCC1)Cc1sc2ccccc2c1Cl.Cl.
What is the InChIKey of 2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride?
The InChIKey is MBXIPMDYQVLEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS.ClH/c1-19(11-15(21)20-8-6-18-7-9-20)10-14-16(17)12-4-2-3-5-13(12)22-14;/h2-5,18H,6-11H2,1H3;1H.
What are the key properties of 2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride?
2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride has a molecular weight of 374.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride is sourced from PubChem (CID 119915001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).