1-[4-[4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone

C21H27N5O4S — CID 3241585

IUPAC1-[4-[4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4cnc[nH]4)C3)CC2)cc1
InChIInChI=1S/C21H27N5O4S/c1-16(27)17-4-6-19(7-5-17)24-9-11-25(12-10-24)21(28)18-3-2-8-26(14-18)31(29,30)20-13-22-15-23-20/h4-7,13,15,18H,2-3,8-12,14H2,1H3,(H,22,23)
InChIKeyGMVBZFQPYYRKDP-UHFFFAOYSA-N
MW445.55 g/mol
LogP1.36
Rot. Bonds5

About 1-[4-[4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 3241585) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is 1-[4-[4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone
PubChem CID3241585
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name1-[4-[4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4cnc[nH]4)C3)CC2)cc1
InChIInChI=1S/C21H27N5O4S/c1-16(27)17-4-6-19(7-5-17)24-9-11-25(12-10-24)21(28)18-3-2-8-26(14-18)31(29,30)20-13-22-15-23-20/h4-7,13,15,18H,2-3,8-12,14H2,1H3,(H,22,23)
InChIKeyGMVBZFQPYYRKDP-UHFFFAOYSA-N
XLogP1.36
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone (CID 3241585) is 1-[4-[4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4cnc[nH]4)C3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is GMVBZFQPYYRKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-16(27)17-4-6-19(7-5-17)24-9-11-25(12-10-24)21(28)18-3-2-8-26(14-18)31(29,30)20-13-22-15-23-20/h4-7,13,15,18H,2-3,8-12,14H2,1H3,(H,22,23).
What are the key properties of 1-[4-[4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 445.55 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 3241585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).