2-(4-tert-butylphenyl)sulfanyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]acetamide

C21H24N4OS — CID 55619723

IUPAC2-(4-tert-butylphenyl)sulfanyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]acetamide
SMILESCC(C)(C)c1ccc(SCC(=O)NCc2ccnc(-n3cccn3)c2)cc1
InChIInChI=1S/C21H24N4OS/c1-21(2,3)17-5-7-18(8-6-17)27-15-20(26)23-14-16-9-11-22-19(13-16)25-12-4-10-24-25/h4-13H,14-15H2,1-3H3,(H,23,26)
InChIKeyPXSSDLQZSUGOAS-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.97
Rot. Bonds6

About 2-(4-tert-butylphenyl)sulfanyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]acetamide

2-(4-tert-butylphenyl)sulfanyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]acetamide (PubChem CID 55619723) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]acetamide
PubChem CID55619723
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name2-(4-tert-butylphenyl)sulfanyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]acetamide
SMILESCC(C)(C)c1ccc(SCC(=O)NCc2ccnc(-n3cccn3)c2)cc1
InChIInChI=1S/C21H24N4OS/c1-21(2,3)17-5-7-18(8-6-17)27-15-20(26)23-14-16-9-11-22-19(13-16)25-12-4-10-24-25/h4-13H,14-15H2,1-3H3,(H,23,26)
InChIKeyPXSSDLQZSUGOAS-UHFFFAOYSA-N
XLogP3.97
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(methylamino)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]butanamide
CID 119846908
4-(methylamino)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]butanamide;dihydrochloride
CID 119846907
4-amino-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pentanamide;dihydrochloride
CID 120564578
2-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]propan-2-amine
CID 62294663
4,6-dimethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrimidin-2-amine
CID 32805633
(2S)-2-(dimethylamino)-2-phenyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]acetamide
CID 95165130
1-[(2-methylphenyl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 35651512
2-(6-bromonaphthalen-2-yl)oxy-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]acetamide
CID 55852461
N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-2-pyrrolidin-2-ylacetamide
CID 119846944
benzyl N-[2-oxo-2-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]ethyl]carbamate
CID 154775336
(3S,5S)-3,5-dimethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-1-carboxamide
CID 94030798
3-[(2-chlorophenyl)sulfonylamino]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]propanamide
CID 55635678

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]acetamide?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]acetamide (CID 55619723) is 2-(4-tert-butylphenyl)sulfanyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]acetamide is CC(C)(C)c1ccc(SCC(=O)NCc2ccnc(-n3cccn3)c2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]acetamide?
The InChIKey is PXSSDLQZSUGOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-21(2,3)17-5-7-18(8-6-17)27-15-20(26)23-14-16-9-11-22-19(13-16)25-12-4-10-24-25/h4-13H,14-15H2,1-3H3,(H,23,26).
What are the key properties of 2-(4-tert-butylphenyl)sulfanyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]acetamide?
2-(4-tert-butylphenyl)sulfanyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]acetamide has a molecular weight of 380.52 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]acetamide is sourced from PubChem (CID 55619723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).