(3R)-N-(2,5-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide

C20H28N4O3S — CID 95073513

IUPAC(3R)-N-(2,5-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cn(C(C)C)cn3)C2)c1
InChIInChI=1S/C20H28N4O3S/c1-14(2)23-12-19(21-13-23)28(26,27)24-9-5-6-17(11-24)20(25)22-18-10-15(3)7-8-16(18)4/h7-8,10,12-14,17H,5-6,9,11H2,1-4H3,(H,22,25)/t17-/m1/s1
InChIKeyBHNUNCKSZAHFCA-QGZVFWFLSA-N
MW404.54 g/mol
LogP3.12
Rot. Bonds5

About (3R)-N-(2,5-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide

(3R)-N-(2,5-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 95073513) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is (3R)-N-(2,5-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2,5-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
PubChem CID95073513
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name(3R)-N-(2,5-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cn(C(C)C)cn3)C2)c1
InChIInChI=1S/C20H28N4O3S/c1-14(2)23-12-19(21-13-23)28(26,27)24-9-5-6-17(11-24)20(25)22-18-10-15(3)7-8-16(18)4/h7-8,10,12-14,17H,5-6,9,11H2,1-4H3,(H,22,25)/t17-/m1/s1
InChIKeyBHNUNCKSZAHFCA-QGZVFWFLSA-N
XLogP3.12
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(2-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073508
N-(3-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 53085777
(3R)-N-(3-fluoro-4-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073543
(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073552
(3S)-N-(4-bromo-3-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073532
(3R)-N-cyclopentyl-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073466
N-(3-bromophenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 53085780
(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 95073445
N-(2,5-dimethylphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 16826177
(3R)-N-[3-(1,2-oxazol-5-yl)phenyl]-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073584
N-(3-fluoro-4-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 53085593
(3R)-N-(2-chloro-4-methylphenyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073350

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2,5-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-(2,5-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide (CID 95073513) is (3R)-N-(2,5-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(2,5-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(2,5-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide is Cc1ccc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cn(C(C)C)cn3)C2)c1.
What is the InChIKey of (3R)-N-(2,5-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is BHNUNCKSZAHFCA-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-14(2)23-12-19(21-13-23)28(26,27)24-9-5-6-17(11-24)20(25)22-18-10-15(3)7-8-16(18)4/h7-8,10,12-14,17H,5-6,9,11H2,1-4H3,(H,22,25)/t17-/m1/s1.
What are the key properties of (3R)-N-(2,5-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?
(3R)-N-(2,5-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2,5-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 95073513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).