1H-pyrrol-2-yl-[4-(2-sulfanylethyl)piperazin-1-yl]methanone

C11H17N3OS — CID 115273300

IUPAC1H-pyrrol-2-yl-[4-(2-sulfanylethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc[nH]1)N1CCN(CCS)CC1
InChIInChI=1S/C11H17N3OS/c15-11(10-2-1-3-12-10)14-6-4-13(5-7-14)8-9-16/h1-3,12,16H,4-9H2
InChIKeyOHLICFSTPQCMND-UHFFFAOYSA-N
MW239.34 g/mol
LogP0.70
Rot. Bonds3

About 1H-pyrrol-2-yl-[4-(2-sulfanylethyl)piperazin-1-yl]methanone

1H-pyrrol-2-yl-[4-(2-sulfanylethyl)piperazin-1-yl]methanone (PubChem CID 115273300) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 1H-pyrrol-2-yl-[4-(2-sulfanylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1H-pyrrol-2-yl-[4-(2-sulfanylethyl)piperazin-1-yl]methanone
PubChem CID115273300
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name1H-pyrrol-2-yl-[4-(2-sulfanylethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc[nH]1)N1CCN(CCS)CC1
InChIInChI=1S/C11H17N3OS/c15-11(10-2-1-3-12-10)14-6-4-13(5-7-14)8-9-16/h1-3,12,16H,4-9H2
InChIKeyOHLICFSTPQCMND-UHFFFAOYSA-N
XLogP0.70
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-ethylpiperazin-1-yl)-(1H-pyrrol-2-yl)methanone
CID 110690985
4-(1H-pyrrole-2-carbonyl)piperazine-1-sulfonamide
CID 61128995
(4-phenylpiperazin-1-yl)-(1H-pyrrol-2-yl)methanone
CID 51210665
3,3-dimethyl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]butan-1-one
CID 110803998
1H-pyrrol-2-yl-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 110801970
[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 77090744
1H-pyrrol-2-yl-[4-(2,4,5-trimethylbenzoyl)piperazin-1-yl]methanone
CID 110815571
2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoic acid
CID 62317771
(4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808135
(2,3-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 86996550
(3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 110815197
1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 110815666

Frequently Asked Questions

What is the IUPAC name of 1H-pyrrol-2-yl-[4-(2-sulfanylethyl)piperazin-1-yl]methanone?
The IUPAC name of 1H-pyrrol-2-yl-[4-(2-sulfanylethyl)piperazin-1-yl]methanone (CID 115273300) is 1H-pyrrol-2-yl-[4-(2-sulfanylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for 1H-pyrrol-2-yl-[4-(2-sulfanylethyl)piperazin-1-yl]methanone?
The canonical SMILES for 1H-pyrrol-2-yl-[4-(2-sulfanylethyl)piperazin-1-yl]methanone is O=C(c1ccc[nH]1)N1CCN(CCS)CC1.
What is the InChIKey of 1H-pyrrol-2-yl-[4-(2-sulfanylethyl)piperazin-1-yl]methanone?
The InChIKey is OHLICFSTPQCMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c15-11(10-2-1-3-12-10)14-6-4-13(5-7-14)8-9-16/h1-3,12,16H,4-9H2.
What are the key properties of 1H-pyrrol-2-yl-[4-(2-sulfanylethyl)piperazin-1-yl]methanone?
1H-pyrrol-2-yl-[4-(2-sulfanylethyl)piperazin-1-yl]methanone has a molecular weight of 239.34 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrol-2-yl-[4-(2-sulfanylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 115273300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).