1-(3,5-dimethoxybenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]piperidine-4-carboxamide

C25H28N4O4S — CID 55721837

IUPAC1-(3,5-dimethoxybenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]piperidine-4-carboxamide
SMILESCOc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3ccc(Sc4nccn4C)cc3)CC2)c1
InChIInChI=1S/C25H28N4O4S/c1-28-13-10-26-25(28)34-22-6-4-19(5-7-22)27-23(30)17-8-11-29(12-9-17)24(31)18-14-20(32-2)16-21(15-18)33-3/h4-7,10,13-17H,8-9,11-12H2,1-3H3,(H,27,30)
InChIKeyKGWMXNBBVOADSS-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.08
Rot. Bonds7

About 1-(3,5-dimethoxybenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]piperidine-4-carboxamide

1-(3,5-dimethoxybenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]piperidine-4-carboxamide (PubChem CID 55721837) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 1-(3,5-dimethoxybenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,5-dimethoxybenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]piperidine-4-carboxamide
PubChem CID55721837
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name1-(3,5-dimethoxybenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]piperidine-4-carboxamide
SMILESCOc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3ccc(Sc4nccn4C)cc3)CC2)c1
InChIInChI=1S/C25H28N4O4S/c1-28-13-10-26-25(28)34-22-6-4-19(5-7-22)27-23(30)17-8-11-29(12-9-17)24(31)18-14-20(32-2)16-21(15-18)33-3/h4-7,10,13-17H,8-9,11-12H2,1-3H3,(H,27,30)
InChIKeyKGWMXNBBVOADSS-UHFFFAOYSA-N
XLogP4.08
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 55497099
1-(3,5-dimethoxybenzoyl)-N-[4-(2-methoxyphenoxy)phenyl]piperidine-4-carboxamide
CID 46471892
1-(2,5-dimethoxyphenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 55580013
3-amino-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119698990
1-(3,5-dimethoxybenzoyl)-N-(3-fluoro-4-methoxyphenyl)piperidine-4-carboxamide
CID 55797447
1-(3,5-dimethoxybenzoyl)-N-(2-phenylsulfanylphenyl)piperidine-4-carboxamide
CID 55759173
1-(3,5-dichlorobenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-2-carboxamide
CID 55607785
1-(3,5-dimethoxybenzoyl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 46471788
N-(3-chlorophenyl)-1-(3,5-dimethoxybenzoyl)piperidine-4-carboxamide
CID 1072800
1-(3,5-dimethoxybenzoyl)-N-(4-ethyl-2-pyridinyl)piperidine-4-carboxamide
CID 162630508
N-cyclopropyl-1-(3,5-dimethoxybenzoyl)piperidine-4-carboxamide
CID 113002527
1-(3,5-dimethoxybenzoyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]piperidine-4-carboxamide
CID 55798514

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxybenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]piperidine-4-carboxamide?
The IUPAC name of 1-(3,5-dimethoxybenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]piperidine-4-carboxamide (CID 55721837) is 1-(3,5-dimethoxybenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3,5-dimethoxybenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(3,5-dimethoxybenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]piperidine-4-carboxamide is COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3ccc(Sc4nccn4C)cc3)CC2)c1.
What is the InChIKey of 1-(3,5-dimethoxybenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]piperidine-4-carboxamide?
The InChIKey is KGWMXNBBVOADSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-28-13-10-26-25(28)34-22-6-4-19(5-7-22)27-23(30)17-8-11-29(12-9-17)24(31)18-14-20(32-2)16-21(15-18)33-3/h4-7,10,13-17H,8-9,11-12H2,1-3H3,(H,27,30).
What are the key properties of 1-(3,5-dimethoxybenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]piperidine-4-carboxamide?
1-(3,5-dimethoxybenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]piperidine-4-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxybenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]piperidine-4-carboxamide is sourced from PubChem (CID 55721837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).