(2S)-2-(4-acetylpiperazin-1-yl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one

C20H27N3O3 — CID 9276152

IUPAC(2S)-2-(4-acetylpiperazin-1-yl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
SMILESCC(=O)N1CCN([C@@H](C)C(=O)c2cc(C)n(Cc3ccco3)c2C)CC1
InChIInChI=1S/C20H27N3O3/c1-14-12-19(15(2)23(14)13-18-6-5-11-26-18)20(25)16(3)21-7-9-22(10-8-21)17(4)24/h5-6,11-12,16H,7-10,13H2,1-4H3/t16-/m0/s1
InChIKeyJTIATNHEXDMBHI-INIZCTEOSA-N
MW357.45 g/mol
LogP2.48
Rot. Bonds5

About (2S)-2-(4-acetylpiperazin-1-yl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one

(2S)-2-(4-acetylpiperazin-1-yl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one (PubChem CID 9276152) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (2S)-2-(4-acetylpiperazin-1-yl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-acetylpiperazin-1-yl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
PubChem CID9276152
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(2S)-2-(4-acetylpiperazin-1-yl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
SMILESCC(=O)N1CCN([C@@H](C)C(=O)c2cc(C)n(Cc3ccco3)c2C)CC1
InChIInChI=1S/C20H27N3O3/c1-14-12-19(15(2)23(14)13-18-6-5-11-26-18)20(25)16(3)21-7-9-22(10-8-21)17(4)24/h5-6,11-12,16H,7-10,13H2,1-4H3/t16-/m0/s1
InChIKeyJTIATNHEXDMBHI-INIZCTEOSA-N
XLogP2.48
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7129212
[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252292
1-(furan-2-ylmethyl)-2,5-dimethyl-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)pyrrole-3-carboxamide
CID 51097792
N-(4-acetamidophenyl)-1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxamide
CID 30683396
4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 33007376
methyl 2-(4-chlorophenyl)-2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetate
CID 43063634
[(2S)-1-amino-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732292
1-(furan-2-ylmethyl)-2,5-dimethyl-N-(5-methylhexan-2-yl)pyrrole-3-carboxamide
CID 43020705
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732261
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732161
(2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 8663308
N-[1-(2-bromophenyl)ethyl]-1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxamide
CID 134049269

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-acetylpiperazin-1-yl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
The IUPAC name of (2S)-2-(4-acetylpiperazin-1-yl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one (CID 9276152) is (2S)-2-(4-acetylpiperazin-1-yl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(4-acetylpiperazin-1-yl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
The canonical SMILES for (2S)-2-(4-acetylpiperazin-1-yl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one is CC(=O)N1CCN([C@@H](C)C(=O)c2cc(C)n(Cc3ccco3)c2C)CC1.
What is the InChIKey of (2S)-2-(4-acetylpiperazin-1-yl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
The InChIKey is JTIATNHEXDMBHI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14-12-19(15(2)23(14)13-18-6-5-11-26-18)20(25)16(3)21-7-9-22(10-8-21)17(4)24/h5-6,11-12,16H,7-10,13H2,1-4H3/t16-/m0/s1.
What are the key properties of (2S)-2-(4-acetylpiperazin-1-yl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
(2S)-2-(4-acetylpiperazin-1-yl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one has a molecular weight of 357.45 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-acetylpiperazin-1-yl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one is sourced from PubChem (CID 9276152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).