1-[(3R)-3-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

C18H28N4OS — CID 95932558

IUPAC1-[(3R)-3-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESCSC[C@@H]1CCN(C(=O)CCN2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C18H28N4OS/c1-24-15-16-5-9-22(14-16)18(23)6-8-20-10-12-21(13-11-20)17-4-2-3-7-19-17/h2-4,7,16H,5-6,8-15H2,1H3/t16-/m1/s1
InChIKeyKGOLWSFBCRENAD-MRXNPFEDSA-N
MW348.52 g/mol
LogP1.81
Rot. Bonds6

About 1-[(3R)-3-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

1-[(3R)-3-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 95932558) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is 1-[(3R)-3-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID95932558
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC Name1-[(3R)-3-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESCSC[C@@H]1CCN(C(=O)CCN2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C18H28N4OS/c1-24-15-16-5-9-22(14-16)18(23)6-8-20-10-12-21(13-11-20)17-4-2-3-7-19-17/h2-4,7,16H,5-6,8-15H2,1H3/t16-/m1/s1
InChIKeyKGOLWSFBCRENAD-MRXNPFEDSA-N
XLogP1.81
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3R)-3-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one with MolForge

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Related Compounds

1-(4-methylpiperidin-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 109014349
1-(4-benzylpiperidin-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 109030337
1-(2-ethylthiomorpholin-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 71866646
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 120659139
3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 111123056
3-[4-(2-methoxyethyl)piperazin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 86924247
3-amino-1-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 119902888
1-(4-benzylpiperidin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8547000
N-[1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidin-4-yl]cyclopropanecarboxamide
CID 37476198
3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride
CID 11971564
3-(1-acetylpiperidin-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 72912225
3-[4-(3-chlorobenzoyl)piperazin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 55572311

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 1-[(3R)-3-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (CID 95932558) is 1-[(3R)-3-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3R)-3-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 1-[(3R)-3-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is CSC[C@@H]1CCN(C(=O)CCN2CCN(c3ccccn3)CC2)C1.
What is the InChIKey of 1-[(3R)-3-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is KGOLWSFBCRENAD-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28N4OS/c1-24-15-16-5-9-22(14-16)18(23)6-8-20-10-12-21(13-11-20)17-4-2-3-7-19-17/h2-4,7,16H,5-6,8-15H2,1H3/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
1-[(3R)-3-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 348.52 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 95932558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).