5-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one

C14H21ClN2OS — CID 54874778

IUPAC5-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one
SMILESO=C(CCCCCl)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C14H21ClN2OS/c15-5-2-1-3-14(18)17-8-6-16(7-9-17)11-13-4-10-19-12-13/h4,10,12H,1-3,5-9,11H2
InChIKeyXSVZGIXVYNKQLK-UHFFFAOYSA-N
MW300.85 g/mol
LogP2.80
Rot. Bonds6

About 5-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one

5-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one (PubChem CID 54874778) has the molecular formula C14H21ClN2OS and a molecular weight of 300.85 g/mol. Its IUPAC name is 5-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one
PubChem CID54874778
Molecular FormulaC14H21ClN2OS
Molecular Weight300.85 g/mol
Exact Mass300.11
IUPAC Name5-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one
SMILESO=C(CCCCCl)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C14H21ClN2OS/c15-5-2-1-3-14(18)17-8-6-16(7-9-17)11-13-4-10-19-12-13/h4,10,12H,1-3,5-9,11H2
InChIKeyXSVZGIXVYNKQLK-UHFFFAOYSA-N
XLogP2.80
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.85
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one
CID 54869917
4-hydroxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 79200562
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 55460883
2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]sulfanylacetic acid
CID 104569508
2-(propan-2-ylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 54869915
2-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzamide
CID 9180673
4-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 24643461
1-pyrrolidin-1-yl-7-thiophen-3-ylheptan-1-one
CID 155562244
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-thiophen-3-ylethanone
CID 112803904
3-indol-1-yl-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 24505236
ethyl 4-(thiophen-3-ylmethyl)piperazine-1-carboxylate
CID 30981151
1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(triazol-1-yl)ethanone
CID 127417304

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 5-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one (CID 54874778) is 5-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 5-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 5-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one is O=C(CCCCCl)N1CCN(Cc2ccsc2)CC1.
What is the InChIKey of 5-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one?
The InChIKey is XSVZGIXVYNKQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2OS/c15-5-2-1-3-14(18)17-8-6-16(7-9-17)11-13-4-10-19-12-13/h4,10,12H,1-3,5-9,11H2.
What are the key properties of 5-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one?
5-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one has a molecular weight of 300.85 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 54874778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).