3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one

C17H27N3O3S2 — CID 131951934

IUPAC3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
SMILESCN(CCC(=O)N1CCN(Cc2cccs2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H27N3O3S2/c1-18(15-5-12-25(22,23)14-15)6-4-17(21)20-9-7-19(8-10-20)13-16-3-2-11-24-16/h2-3,11,15H,4-10,12-14H2,1H3
InChIKeyMIAKXRXUVKQOBX-UHFFFAOYSA-N
MW385.56 g/mol
LogP0.90
Rot. Bonds6

About 3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one

3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one (PubChem CID 131951934) has the molecular formula C17H27N3O3S2 and a molecular weight of 385.56 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
PubChem CID131951934
Molecular FormulaC17H27N3O3S2
Molecular Weight385.56 g/mol
Exact Mass385.15
IUPAC Name3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
SMILESCN(CCC(=O)N1CCN(Cc2cccs2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H27N3O3S2/c1-18(15-5-12-25(22,23)14-15)6-4-17(21)20-9-7-19(8-10-20)13-16-3-2-11-24-16/h2-3,11,15H,4-10,12-14H2,1H3
InChIKeyMIAKXRXUVKQOBX-UHFFFAOYSA-N
XLogP0.90
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one
CID 109026751
3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
CID 125168925
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 54869397
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834140
methyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate
CID 110709188
2-sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 146037585
3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 97203723
3-(cyclopropylamino)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 60945653
3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one
CID 118770079
2-(propan-2-ylamino)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 60671249
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one
CID 110420377

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one (CID 131951934) is 3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one is CN(CCC(=O)N1CCN(Cc2cccs2)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one?
The InChIKey is MIAKXRXUVKQOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S2/c1-18(15-5-12-25(22,23)14-15)6-4-17(21)20-9-7-19(8-10-20)13-16-3-2-11-24-16/h2-3,11,15H,4-10,12-14H2,1H3.
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one?
3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one has a molecular weight of 385.56 g/mol, XLogP of 0.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 131951934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).