N-[(1,1-dioxothiolan-3-yl)methyl]-2-piperazin-1-ylpropanamide

C12H23N3O3S — CID 62131979

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-2-piperazin-1-ylpropanamide
SMILESCC(C(=O)NCC1CCS(=O)(=O)C1)N1CCNCC1
InChIInChI=1S/C12H23N3O3S/c1-10(15-5-3-13-4-6-15)12(16)14-8-11-2-7-19(17,18)9-11/h10-11,13H,2-9H2,1H3,(H,14,16)
InChIKeyGLQOQLNOJZHIJY-UHFFFAOYSA-N
MW289.40 g/mol
LogP-1.17
Rot. Bonds4

About N-[(1,1-dioxothiolan-3-yl)methyl]-2-piperazin-1-ylpropanamide

N-[(1,1-dioxothiolan-3-yl)methyl]-2-piperazin-1-ylpropanamide (PubChem CID 62131979) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-2-piperazin-1-ylpropanamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-2-piperazin-1-ylpropanamide
PubChem CID62131979
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-2-piperazin-1-ylpropanamide
SMILESCC(C(=O)NCC1CCS(=O)(=O)C1)N1CCNCC1
InChIInChI=1S/C12H23N3O3S/c1-10(15-5-3-13-4-6-15)12(16)14-8-11-2-7-19(17,18)9-11/h10-11,13H,2-9H2,1H3,(H,14,16)
InChIKeyGLQOQLNOJZHIJY-UHFFFAOYSA-N
XLogP-1.17
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 107904735
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 95619703
N-(1,1-dioxothian-3-yl)-2-piperazin-1-ylpropanamide
CID 63924147
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114897762
(2R)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-pyrazol-1-ylpropanamide
CID 94037886
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide
CID 61058403
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylpentanamide
CID 54915645
(2S)-2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3,3-dimethylbutanamide
CID 61158739
N-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106980232
2-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]acetic acid
CID 57071289
N-(2,2-difluoroethyl)-2-piperazin-1-ylpropanamide
CID 115407717

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2-piperazin-1-ylpropanamide?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2-piperazin-1-ylpropanamide (CID 62131979) is N-[(1,1-dioxothiolan-3-yl)methyl]-2-piperazin-1-ylpropanamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-2-piperazin-1-ylpropanamide?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-2-piperazin-1-ylpropanamide is CC(C(=O)NCC1CCS(=O)(=O)C1)N1CCNCC1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-2-piperazin-1-ylpropanamide?
The InChIKey is GLQOQLNOJZHIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-10(15-5-3-13-4-6-15)12(16)14-8-11-2-7-19(17,18)9-11/h10-11,13H,2-9H2,1H3,(H,14,16).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-2-piperazin-1-ylpropanamide?
N-[(1,1-dioxothiolan-3-yl)methyl]-2-piperazin-1-ylpropanamide has a molecular weight of 289.40 g/mol, XLogP of -1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-2-piperazin-1-ylpropanamide is sourced from PubChem (CID 62131979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).