1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-piperazin-1-ylpropan-2-ol

C12H25N3O3S — CID 65448679

IUPAC1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-piperazin-1-ylpropan-2-ol
SMILESCN(CC(O)CN1CCNCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H25N3O3S/c1-14(11-2-7-19(17,18)10-11)8-12(16)9-15-5-3-13-4-6-15/h11-13,16H,2-10H2,1H3
InChIKeyVSLNLSYFLJXPOK-UHFFFAOYSA-N
MW291.42 g/mol
LogP-1.63
Rot. Bonds5

About 1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-piperazin-1-ylpropan-2-ol

1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-piperazin-1-ylpropan-2-ol (PubChem CID 65448679) has the molecular formula C12H25N3O3S and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-piperazin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-piperazin-1-ylpropan-2-ol
PubChem CID65448679
Molecular FormulaC12H25N3O3S
Molecular Weight291.42 g/mol
Exact Mass291.16
IUPAC Name1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-piperazin-1-ylpropan-2-ol
SMILESCN(CC(O)CN1CCNCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H25N3O3S/c1-14(11-2-7-19(17,18)10-11)8-12(16)9-15-5-3-13-4-6-15/h11-13,16H,2-10H2,1H3
InChIKeyVSLNLSYFLJXPOK-UHFFFAOYSA-N
XLogP-1.63
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-(2-methylpropylamino)propan-2-ol
CID 115474959
(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 98793910
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid
CID 43648891
1-[cyclobutylmethyl(methyl)amino]-3-piperazin-1-ylpropan-2-ol
CID 65448880
N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-2-piperazin-1-ylacetamide
CID 60945625
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-pyridin-4-ylethanol
CID 82216532
(2R)-1-[4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]butan-2-ol
CID 75380936
1-[3,3-dimethylbutan-2-yl(methyl)amino]-3-piperazin-1-ylpropan-2-ol
CID 65450384
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-1-phenylpropan-1-ol
CID 62617631
1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol
CID 43648580
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[methyl(piperidin-4-yl)amino]acetamide
CID 43607275
(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-[(2-fluorophenyl)methoxy]propan-2-ol
CID 129420010

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-piperazin-1-ylpropan-2-ol?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-piperazin-1-ylpropan-2-ol (CID 65448679) is 1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-piperazin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-piperazin-1-ylpropan-2-ol?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-piperazin-1-ylpropan-2-ol is CN(CC(O)CN1CCNCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-piperazin-1-ylpropan-2-ol?
The InChIKey is VSLNLSYFLJXPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3S/c1-14(11-2-7-19(17,18)10-11)8-12(16)9-15-5-3-13-4-6-15/h11-13,16H,2-10H2,1H3.
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-piperazin-1-ylpropan-2-ol?
1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-piperazin-1-ylpropan-2-ol has a molecular weight of 291.42 g/mol, XLogP of -1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-piperazin-1-ylpropan-2-ol is sourced from PubChem (CID 65448679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).