1-[2-[(1-oxothian-4-yl)amino]propyl]pyrrolidin-2-one

C12H22N2O2S — CID 54981585

IUPAC1-[2-[(1-oxothian-4-yl)amino]propyl]pyrrolidin-2-one
SMILESCC(CN1CCCC1=O)NC1CCS(=O)CC1
InChIInChI=1S/C12H22N2O2S/c1-10(9-14-6-2-3-12(14)15)13-11-4-7-17(16)8-5-11/h10-11,13H,2-9H2,1H3
InChIKeyQSBSGAMEGMBFNS-UHFFFAOYSA-N
MW258.39 g/mol
LogP0.50
Rot. Bonds4

About 1-[2-[(1-oxothian-4-yl)amino]propyl]pyrrolidin-2-one

1-[2-[(1-oxothian-4-yl)amino]propyl]pyrrolidin-2-one (PubChem CID 54981585) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-[2-[(1-oxothian-4-yl)amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[(1-oxothian-4-yl)amino]propyl]pyrrolidin-2-one
PubChem CID54981585
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name1-[2-[(1-oxothian-4-yl)amino]propyl]pyrrolidin-2-one
SMILESCC(CN1CCCC1=O)NC1CCS(=O)CC1
InChIInChI=1S/C12H22N2O2S/c1-10(9-14-6-2-3-12(14)15)13-11-4-7-17(16)8-5-11/h10-11,13H,2-9H2,1H3
InChIKeyQSBSGAMEGMBFNS-UHFFFAOYSA-N
XLogP0.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(4-methylcyclohexyl)amino]propyl]pyrrolidin-2-one
CID 54865939
1-[2-[(1,1-dioxothian-4-yl)amino]propyl]pyrrolidin-2-one
CID 54865825
1-[2-[[1-(2-methylpropyl)piperidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 103778451
1-[2-[(4-tert-butylcyclohexyl)amino]propyl]pyrrolidin-2-one
CID 60935140
1-[2-[(1-ethylpiperidin-4-yl)amino]propyl]pyrrolidin-2-one
CID 54865964
1-[2-[(2-propan-2-ylcyclohexyl)amino]propyl]pyrrolidin-2-one
CID 81329280
1-[2-(1-cyclopropylpropylamino)propyl]pyrrolidin-2-one
CID 64918845
1-cyclobutyl-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
CID 136524316
2-(cyclopropylamino)-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]acetamide
CID 54863219
1-[2-[1-(1-ethylpiperidin-3-yl)ethylamino]propyl]pyrrolidin-2-one
CID 60932602
1-[2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propyl]pyrrolidin-2-one
CID 60936516
1-[2-(6-bicyclo[3.2.0]hept-3-enylamino)propyl]pyrrolidin-2-one
CID 60931847

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-oxothian-4-yl)amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[(1-oxothian-4-yl)amino]propyl]pyrrolidin-2-one (CID 54981585) is 1-[2-[(1-oxothian-4-yl)amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[(1-oxothian-4-yl)amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[(1-oxothian-4-yl)amino]propyl]pyrrolidin-2-one is CC(CN1CCCC1=O)NC1CCS(=O)CC1.
What is the InChIKey of 1-[2-[(1-oxothian-4-yl)amino]propyl]pyrrolidin-2-one?
The InChIKey is QSBSGAMEGMBFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-10(9-14-6-2-3-12(14)15)13-11-4-7-17(16)8-5-11/h10-11,13H,2-9H2,1H3.
What are the key properties of 1-[2-[(1-oxothian-4-yl)amino]propyl]pyrrolidin-2-one?
1-[2-[(1-oxothian-4-yl)amino]propyl]pyrrolidin-2-one has a molecular weight of 258.39 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-oxothian-4-yl)amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 54981585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).