3,4-dihydro-1H-isothiochromen-1-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

C18H25N3OS — CID 120996029

IUPAC3,4-dihydro-1H-isothiochromen-1-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESO=C(C1SCCc2ccccc21)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C18H25N3OS/c22-18(17-16-4-2-1-3-14(16)6-12-23-17)21-9-5-15(13-21)20-10-7-19-8-11-20/h1-4,15,17,19H,5-13H2
InChIKeyUVFXJZGVLJVENN-UHFFFAOYSA-N
MW331.49 g/mol
LogP1.52
Rot. Bonds2

About 3,4-dihydro-1H-isothiochromen-1-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

3,4-dihydro-1H-isothiochromen-1-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (PubChem CID 120996029) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 3,4-dihydro-1H-isothiochromen-1-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isothiochromen-1-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
PubChem CID120996029
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name3,4-dihydro-1H-isothiochromen-1-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESO=C(C1SCCc2ccccc21)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C18H25N3OS/c22-18(17-16-4-2-1-3-14(16)6-12-23-17)21-9-5-15(13-21)20-10-7-19-8-11-20/h1-4,15,17,19H,5-13H2
InChIKeyUVFXJZGVLJVENN-UHFFFAOYSA-N
XLogP1.52
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isothiochromen-1-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isothiochromen-1-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (CID 120996029) is 3,4-dihydro-1H-isothiochromen-1-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isothiochromen-1-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isothiochromen-1-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is O=C(C1SCCc2ccccc21)N1CCC(N2CCNCC2)C1.
What is the InChIKey of 3,4-dihydro-1H-isothiochromen-1-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is UVFXJZGVLJVENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c22-18(17-16-4-2-1-3-14(16)6-12-23-17)21-9-5-15(13-21)20-10-7-19-8-11-20/h1-4,15,17,19H,5-13H2.
What are the key properties of 3,4-dihydro-1H-isothiochromen-1-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
3,4-dihydro-1H-isothiochromen-1-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 331.49 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isothiochromen-1-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 120996029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).