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

C22H30N4OS — CID 45235295

IUPACN-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-2-carboxamide
SMILESCc1cc(C)n(-c2ccc(NC(=O)C3CCCCN3C3CCSCC3)cc2)n1
InChIInChI=1S/C22H30N4OS/c1-16-15-17(2)26(24-16)20-8-6-18(7-9-20)23-22(27)21-5-3-4-12-25(21)19-10-13-28-14-11-19/h6-9,15,19,21H,3-5,10-14H2,1-2H3,(H,23,27)
InChIKeyUFQTYRVJHNFYPS-UHFFFAOYSA-N
MW398.58 g/mol
LogP4.18
Rot. Bonds4

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

N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-2-carboxamide (PubChem CID 45235295) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-2-carboxamide
PubChem CID45235295
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC NameN-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-2-carboxamide
SMILESCc1cc(C)n(-c2ccc(NC(=O)C3CCCCN3C3CCSCC3)cc2)n1
InChIInChI=1S/C22H30N4OS/c1-16-15-17(2)26(24-16)20-8-6-18(7-9-20)23-22(27)21-5-3-4-12-25(21)19-10-13-28-14-11-19/h6-9,15,19,21H,3-5,10-14H2,1-2H3,(H,23,27)
InChIKeyUFQTYRVJHNFYPS-UHFFFAOYSA-N
XLogP4.18
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.18
H-Bond Donors ≤ 51
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
(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-(1,3-thiazole-4-carbonyl)piperidine-2-carboxamide
CID 45201340
(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
N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(3-methylthiophene-2-carbonyl)piperidine-2-carboxamide
CID 24794128
(2S)-1-(3-acetamidopropanoyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide
CID 42461240
(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-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)piperidine-2-carboxamide
CID 45174140
N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 72933390
(3S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 37037042

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-2-carboxamide?
The IUPAC name of N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-2-carboxamide (CID 45235295) is N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-2-carboxamide.
What is the SMILES notation for N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-2-carboxamide?
The canonical SMILES for N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-2-carboxamide is Cc1cc(C)n(-c2ccc(NC(=O)C3CCCCN3C3CCSCC3)cc2)n1.
What is the InChIKey of N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-2-carboxamide?
The InChIKey is UFQTYRVJHNFYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-16-15-17(2)26(24-16)20-8-6-18(7-9-20)23-22(27)21-5-3-4-12-25(21)19-10-13-28-14-11-19/h6-9,15,19,21H,3-5,10-14H2,1-2H3,(H,23,27).
What are the key properties of N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-2-carboxamide?
N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-2-carboxamide has a molecular weight of 398.58 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-2-carboxamide is sourced from PubChem (CID 45235295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).