2-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide

C18H22ClN3OS — CID 34922594

IUPAC2-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(Cc2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C18H22ClN3OS/c1-2-7-20-17(23)13-22-10-8-21(9-11-22)12-16-18(19)14-5-3-4-6-15(14)24-16/h2-6H,1,7-13H2,(H,20,23)
InChIKeyKUGIICADABEAOJ-UHFFFAOYSA-N
MW363.91 g/mol
LogP2.97
Rot. Bonds6

About 2-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide

2-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide (PubChem CID 34922594) has the molecular formula C18H22ClN3OS and a molecular weight of 363.91 g/mol. Its IUPAC name is 2-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide
PubChem CID34922594
Molecular FormulaC18H22ClN3OS
Molecular Weight363.91 g/mol
Exact Mass363.12
IUPAC Name2-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(Cc2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C18H22ClN3OS/c1-2-7-20-17(23)13-22-10-8-21(9-11-22)12-16-18(19)14-5-3-4-6-15(14)24-16/h2-6H,1,7-13H2,(H,20,23)
InChIKeyKUGIICADABEAOJ-UHFFFAOYSA-N
XLogP2.97
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.91
LogP ≤ 52.97
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

2-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 34713853
4-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]-N-phenylbenzamide
CID 30662190
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 46493823
2-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 51728070
(3S,4R)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 134709169
2-[4-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55462140
methyl 4-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]benzoate
CID 46516315
2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 31688574
1-[(3-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903920
1-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 86870561
1,3-benzodioxol-5-yl-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]methanone
CID 37300202
2-[4-[2-(2,5-dichloroanilino)-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 46663083

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide (CID 34922594) is 2-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide is C=CCNC(=O)CN1CCN(Cc2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 2-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The InChIKey is KUGIICADABEAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3OS/c1-2-7-20-17(23)13-22-10-8-21(9-11-22)12-16-18(19)14-5-3-4-6-15(14)24-16/h2-6H,1,7-13H2,(H,20,23).
What are the key properties of 2-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide?
2-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide has a molecular weight of 363.91 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 34922594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).