(2S)-1-(3-acetamidopropanoyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide

C22H29N5O3 — CID 42461240

IUPAC(2S)-1-(3-acetamidopropanoyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide
SMILESCC(=O)NCCC(=O)N1CCCC[C@H]1C(=O)Nc1ccc(-n2nc(C)cc2C)cc1
InChIInChI=1S/C22H29N5O3/c1-15-14-16(2)27(25-15)19-9-7-18(8-10-19)24-22(30)20-6-4-5-13-26(20)21(29)11-12-23-17(3)28/h7-10,14,20H,4-6,11-13H2,1-3H3,(H,23,28)(H,24,30)/t20-/m0/s1
InChIKeyWJRUIJXCULEVMO-FQEVSTJZSA-N
MW411.51 g/mol
LogP2.33
Rot. Bonds6

About (2S)-1-(3-acetamidopropanoyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide

(2S)-1-(3-acetamidopropanoyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide (PubChem CID 42461240) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is (2S)-1-(3-acetamidopropanoyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3-acetamidopropanoyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide
PubChem CID42461240
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name(2S)-1-(3-acetamidopropanoyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide
SMILESCC(=O)NCCC(=O)N1CCCC[C@H]1C(=O)Nc1ccc(-n2nc(C)cc2C)cc1
InChIInChI=1S/C22H29N5O3/c1-15-14-16(2)27(25-15)19-9-7-18(8-10-19)24-22(30)20-6-4-5-13-26(20)21(29)11-12-23-17(3)28/h7-10,14,20H,4-6,11-13H2,1-3H3,(H,23,28)(H,24,30)/t20-/m0/s1
InChIKeyWJRUIJXCULEVMO-FQEVSTJZSA-N
XLogP2.33
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(2-hydroxyethyl)piperidine-2-carboxamide
CID 97280925
(2S)-1-(cyclopropylmethyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide
CID 42377399
(2R)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide
CID 42404372
(2S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide
CID 42404371
(2S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(thiophene-3-carbonyl)piperidine-2-carboxamide
CID 42566316
N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)piperidine-2-carboxamide
CID 45174140
N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(3-methylthiophene-2-carbonyl)piperidine-2-carboxamide
CID 24794128
N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(1,3-thiazole-4-carbonyl)piperidine-2-carboxamide
CID 45201340
(2R)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(2-ethoxyethyl)piperidine-2-carboxamide
CID 97278533
N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-2-carboxamide
CID 45235295
[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 1-butanoylpyrrolidine-2-carboxylate
CID 60528704
1-(3-acetamidopropanoyl)piperidine-2-carboxylic acid
CID 43355950

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-acetamidopropanoyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-(3-acetamidopropanoyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide (CID 42461240) is (2S)-1-(3-acetamidopropanoyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3-acetamidopropanoyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3-acetamidopropanoyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide is CC(=O)NCCC(=O)N1CCCC[C@H]1C(=O)Nc1ccc(-n2nc(C)cc2C)cc1.
What is the InChIKey of (2S)-1-(3-acetamidopropanoyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide?
The InChIKey is WJRUIJXCULEVMO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-15-14-16(2)27(25-15)19-9-7-18(8-10-19)24-22(30)20-6-4-5-13-26(20)21(29)11-12-23-17(3)28/h7-10,14,20H,4-6,11-13H2,1-3H3,(H,23,28)(H,24,30)/t20-/m0/s1.
What are the key properties of (2S)-1-(3-acetamidopropanoyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide?
(2S)-1-(3-acetamidopropanoyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-acetamidopropanoyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide is sourced from PubChem (CID 42461240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).