N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-quinolin-2-ylsulfanylacetamide

C24H24N4OS — CID 41165001

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-quinolin-2-ylsulfanylacetamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)CSc1ccc2ccccc2n1
InChIInChI=1S/C24H24N4OS/c1-17-21(18(2)28(27-17)15-19-8-4-3-5-9-19)14-25-23(29)16-30-24-13-12-20-10-6-7-11-22(20)26-24/h3-13H,14-16H2,1-2H3,(H,25,29)
InChIKeyIAPUCBBZMGSOFF-UHFFFAOYSA-N
MW416.55 g/mol
LogP4.50
Rot. Bonds7

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-quinolin-2-ylsulfanylacetamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-quinolin-2-ylsulfanylacetamide (PubChem CID 41165001) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-quinolin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-quinolin-2-ylsulfanylacetamide
PubChem CID41165001
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-quinolin-2-ylsulfanylacetamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)CSc1ccc2ccccc2n1
InChIInChI=1S/C24H24N4OS/c1-17-21(18(2)28(27-17)15-19-8-4-3-5-9-19)14-25-23(29)16-30-24-13-12-20-10-6-7-11-22(20)26-24/h3-13H,14-16H2,1-2H3,(H,25,29)
InChIKeyIAPUCBBZMGSOFF-UHFFFAOYSA-N
XLogP4.50
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;hydrochloride
CID 119273855
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)acetamide
CID 8944173
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-propylimidazol-2-yl)sulfanylacetamide
CID 24571479
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[2-hydroxyethyl(methyl)amino]acetamide
CID 110883026
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55465501
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea
CID 78879963
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 8943774
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 8943563
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 42325964
4-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]pentanamide;hydrochloride
CID 120559406
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(cyclopropylmethylamino)acetamide
CID 119694423

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-quinolin-2-ylsulfanylacetamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-quinolin-2-ylsulfanylacetamide (CID 41165001) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-quinolin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-quinolin-2-ylsulfanylacetamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-quinolin-2-ylsulfanylacetamide is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CSc1ccc2ccccc2n1.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-quinolin-2-ylsulfanylacetamide?
The InChIKey is IAPUCBBZMGSOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-17-21(18(2)28(27-17)15-19-8-4-3-5-9-19)14-25-23(29)16-30-24-13-12-20-10-6-7-11-22(20)26-24/h3-13H,14-16H2,1-2H3,(H,25,29).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-quinolin-2-ylsulfanylacetamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-quinolin-2-ylsulfanylacetamide has a molecular weight of 416.55 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-quinolin-2-ylsulfanylacetamide is sourced from PubChem (CID 41165001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).