[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone

C23H33N5O6S — CID 20856460

IUPAC[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)C3CCN(S(=O)(=O)c4cnc[nH]4)CC3)CC2)c(OC)c1OC
InChIInChI=1S/C23H33N5O6S/c1-32-19-5-4-18(21(33-2)22(19)34-3)15-26-10-12-27(13-11-26)23(29)17-6-8-28(9-7-17)35(30,31)20-14-24-16-25-20/h4-5,14,16-17H,6-13,15H2,1-3H3,(H,24,25)
InChIKeyRPXWMZKRQYTDQQ-UHFFFAOYSA-N
MW507.61 g/mol
LogP1.18
Rot. Bonds8

About [1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone

[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 20856460) has the molecular formula C23H33N5O6S and a molecular weight of 507.61 g/mol. Its IUPAC name is [1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID20856460
Molecular FormulaC23H33N5O6S
Molecular Weight507.61 g/mol
Exact Mass507.22
IUPAC Name[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)C3CCN(S(=O)(=O)c4cnc[nH]4)CC3)CC2)c(OC)c1OC
InChIInChI=1S/C23H33N5O6S/c1-32-19-5-4-18(21(33-2)22(19)34-3)15-26-10-12-27(13-11-26)23(29)17-6-8-28(9-7-17)35(30,31)20-14-24-16-25-20/h4-5,14,16-17H,6-13,15H2,1-3H3,(H,24,25)
InChIKeyRPXWMZKRQYTDQQ-UHFFFAOYSA-N
XLogP1.18
TPSA117.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R)-pyrrolidin-2-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 57148141
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]methanone
CID 20856447
N-(2,5-dimethoxyphenyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide
CID 20856435
[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 20856427
[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 57020133
(4-benzylpiperazin-1-yl)-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]methanone
CID 5307287
oxalic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 163326830
(5S)-5-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]pyrrolidin-2-one
CID 67945812
(4-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131721
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid
CID 2903445
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
3-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203196

Frequently Asked Questions

What is the IUPAC name of [1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone (CID 20856460) is [1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone is COc1ccc(CN2CCN(C(=O)C3CCN(S(=O)(=O)c4cnc[nH]4)CC3)CC2)c(OC)c1OC.
What is the InChIKey of [1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is RPXWMZKRQYTDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O6S/c1-32-19-5-4-18(21(33-2)22(19)34-3)15-26-10-12-27(13-11-26)23(29)17-6-8-28(9-7-17)35(30,31)20-14-24-16-25-20/h4-5,14,16-17H,6-13,15H2,1-3H3,(H,24,25).
What are the key properties of [1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 507.61 g/mol, XLogP of 1.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 20856460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).