2,2-dimethyl-1-[4-(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one

C18H27N3O4S2 — CID 55588563

IUPAC2,2-dimethyl-1-[4-(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCN(C(=O)c2sccc2S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C18H27N3O4S2/c1-18(2,3)17(23)20-11-9-19(10-12-20)16(22)15-14(6-13-26-15)27(24,25)21-7-4-5-8-21/h6,13H,4-5,7-12H2,1-3H3
InChIKeyAYAIPGVGLCYVFF-UHFFFAOYSA-N
MW413.57 g/mol
LogP1.86
Rot. Bonds3

About 2,2-dimethyl-1-[4-(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one

2,2-dimethyl-1-[4-(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 55588563) has the molecular formula C18H27N3O4S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID55588563
Molecular FormulaC18H27N3O4S2
Molecular Weight413.57 g/mol
Exact Mass413.14
IUPAC Name2,2-dimethyl-1-[4-(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCN(C(=O)c2sccc2S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C18H27N3O4S2/c1-18(2,3)17(23)20-11-9-19(10-12-20)16(22)15-14(6-13-26-15)27(24,25)21-7-4-5-8-21/h6,13H,4-5,7-12H2,1-3H3
InChIKeyAYAIPGVGLCYVFF-UHFFFAOYSA-N
XLogP1.86
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethyl-1-[4-(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

(4-methylpiperazin-1-yl)-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 134033914
piperidin-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 51338450
[4-(2-methylpropyl)piperazin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 134033896
1,4-diazepan-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride
CID 119414812
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 37209168
N,N-diethyl-2-[4-(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 55603050
[3-(methylamino)piperidin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride
CID 119488448
[3-(aminomethyl)pyrrolidin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride
CID 119483874
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3-piperidin-1-ylsulfonylthiophen-2-yl)methanone
CID 55463965
(2-amino-2-oxoethyl) 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 33079593
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 9239713
(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 55522961

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one (CID 55588563) is 2,2-dimethyl-1-[4-(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one is CC(C)(C)C(=O)N1CCN(C(=O)c2sccc2S(=O)(=O)N2CCCC2)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is AYAIPGVGLCYVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S2/c1-18(2,3)17(23)20-11-9-19(10-12-20)16(22)15-14(6-13-26-15)27(24,25)21-7-4-5-8-21/h6,13H,4-5,7-12H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[4-(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 413.57 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55588563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).