[4-(3-methylsulfanylpropyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone

C13H21N3OS — CID 77088995

IUPAC[4-(3-methylsulfanylpropyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCSCCCN1CCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C13H21N3OS/c1-18-11-3-6-15-7-9-16(10-8-15)13(17)12-4-2-5-14-12/h2,4-5,14H,3,6-11H2,1H3
InChIKeyMMOYQWFRDBAFRU-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.53
Rot. Bonds5

About [4-(3-methylsulfanylpropyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone

[4-(3-methylsulfanylpropyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 77088995) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is [4-(3-methylsulfanylpropyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-(3-methylsulfanylpropyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID77088995
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name[4-(3-methylsulfanylpropyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCSCCCN1CCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C13H21N3OS/c1-18-11-3-6-15-7-9-16(10-8-15)13(17)12-4-2-5-14-12/h2,4-5,14H,3,6-11H2,1H3
InChIKeyMMOYQWFRDBAFRU-UHFFFAOYSA-N
XLogP1.53
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-methylsulfanylpropyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [4-(3-methylsulfanylpropyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 77088995) is [4-(3-methylsulfanylpropyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [4-(3-methylsulfanylpropyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [4-(3-methylsulfanylpropyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone is CSCCCN1CCN(C(=O)c2ccc[nH]2)CC1.
What is the InChIKey of [4-(3-methylsulfanylpropyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is MMOYQWFRDBAFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-18-11-3-6-15-7-9-16(10-8-15)13(17)12-4-2-5-14-12/h2,4-5,14H,3,6-11H2,1H3.
What are the key properties of [4-(3-methylsulfanylpropyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
[4-(3-methylsulfanylpropyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 267.40 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylsulfanylpropyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 77088995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).