N-tert-butyl-2-[3,5-dimethyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylpyrazol-1-yl]acetamide

C22H38N6O4S — CID 46365336

IUPACN-tert-butyl-2-[3,5-dimethyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylpyrazol-1-yl]acetamide
SMILESCc1nn(CC(=O)NC(C)(C)C)c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C22H38N6O4S/c1-16-20(17(2)28(24-16)15-19(29)23-22(3,4)5)33(31,32)27-9-7-8-18(14-27)21(30)26-12-10-25(6)11-13-26/h18H,7-15H2,1-6H3,(H,23,29)
InChIKeyZRIGRKWNUFQMMB-UHFFFAOYSA-N
MW482.65 g/mol
LogP0.59
Rot. Bonds5

About N-tert-butyl-2-[3,5-dimethyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylpyrazol-1-yl]acetamide

N-tert-butyl-2-[3,5-dimethyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylpyrazol-1-yl]acetamide (PubChem CID 46365336) has the molecular formula C22H38N6O4S and a molecular weight of 482.65 g/mol. Its IUPAC name is N-tert-butyl-2-[3,5-dimethyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylpyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3,5-dimethyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylpyrazol-1-yl]acetamide
PubChem CID46365336
Molecular FormulaC22H38N6O4S
Molecular Weight482.65 g/mol
Exact Mass482.27
IUPAC NameN-tert-butyl-2-[3,5-dimethyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylpyrazol-1-yl]acetamide
SMILESCc1nn(CC(=O)NC(C)(C)C)c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C22H38N6O4S/c1-16-20(17(2)28(24-16)15-19(29)23-22(3,4)5)33(31,32)27-9-7-8-18(14-27)21(30)26-12-10-25(6)11-13-26/h18H,7-15H2,1-6H3,(H,23,29)
InChIKeyZRIGRKWNUFQMMB-UHFFFAOYSA-N
XLogP0.59
TPSA107.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-tert-butyl-2-[3,5-dimethyl-4-[(3S)-3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrazol-1-yl]acetamide
CID 92877613
(3R)-1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(3,5-dimethylphenyl)piperidine-3-carboxamide
CID 92877646
1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 46365339
2-[4-(3-aminopiperidin-1-yl)sulfonyl-3,5-dimethylpyrazol-1-yl]acetic acid
CID 61403799
[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-cyclopentylmethanone
CID 53078717
(3S)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 79001470
2-(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)-N-(2-methylcyclohexyl)acetamide
CID 51210125
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)acetamide
CID 8561962
cyclopentyl-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carbonyl]piperazin-1-yl]methanone
CID 55566653
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 51264936
[(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 92887086
1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 29105012

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3,5-dimethyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylpyrazol-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[3,5-dimethyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylpyrazol-1-yl]acetamide (CID 46365336) is N-tert-butyl-2-[3,5-dimethyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylpyrazol-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[3,5-dimethyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylpyrazol-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[3,5-dimethyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylpyrazol-1-yl]acetamide is Cc1nn(CC(=O)NC(C)(C)C)c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(C)CC2)C1.
What is the InChIKey of N-tert-butyl-2-[3,5-dimethyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylpyrazol-1-yl]acetamide?
The InChIKey is ZRIGRKWNUFQMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O4S/c1-16-20(17(2)28(24-16)15-19(29)23-22(3,4)5)33(31,32)27-9-7-8-18(14-27)21(30)26-12-10-25(6)11-13-26/h18H,7-15H2,1-6H3,(H,23,29).
What are the key properties of N-tert-butyl-2-[3,5-dimethyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylpyrazol-1-yl]acetamide?
N-tert-butyl-2-[3,5-dimethyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylpyrazol-1-yl]acetamide has a molecular weight of 482.65 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3,5-dimethyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylpyrazol-1-yl]acetamide is sourced from PubChem (CID 46365336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).