[4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone

C11H15ClN2OS — CID 63395349

IUPAC[4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCN(CCCl)CC1
InChIInChI=1S/C11H15ClN2OS/c12-2-3-13-4-6-14(7-5-13)11(15)10-1-8-16-9-10/h1,8-9H,2-7H2
InChIKeyRQMQPXFFAFKXGH-UHFFFAOYSA-N
MW258.77 g/mol
LogP1.74
Rot. Bonds3

About [4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone

[4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone (PubChem CID 63395349) has the molecular formula C11H15ClN2OS and a molecular weight of 258.77 g/mol. Its IUPAC name is [4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone
PubChem CID63395349
Molecular FormulaC11H15ClN2OS
Molecular Weight258.77 g/mol
Exact Mass258.06
IUPAC Name[4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCN(CCCl)CC1
InChIInChI=1S/C11H15ClN2OS/c12-2-3-13-4-6-14(7-5-13)11(15)10-1-8-16-9-10/h1,8-9H,2-7H2
InChIKeyRQMQPXFFAFKXGH-UHFFFAOYSA-N
XLogP1.74
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 80666043
(4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 63395617
2-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethanone
CID 54873740
N-[2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 90500457
(4-fluorophenyl)-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone
CID 36507181
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63394874
4-oxo-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]butanoic acid
CID 60948619
3-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]propan-1-one
CID 54873741
N-[2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide;hydrochloride
CID 71782823
formic acid;thiophen-3-yl-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 154919335
[4-(piperidin-4-ylmethyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 119930739
2,2-difluoro-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethanone
CID 103514904

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone (CID 63395349) is [4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCN(CCCl)CC1.
What is the InChIKey of [4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is RQMQPXFFAFKXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2OS/c12-2-3-13-4-6-14(7-5-13)11(15)10-1-8-16-9-10/h1,8-9H,2-7H2.
What are the key properties of [4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone?
[4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 258.77 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 63395349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).