N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-4-(pyridin-2-ylsulfanylmethyl)benzamide

C22H26N4OS — CID 50969609

IUPACN-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-4-(pyridin-2-ylsulfanylmethyl)benzamide
SMILESCCCn1nc(C)c(CNC(=O)c2ccc(CSc3ccccn3)cc2)c1C
InChIInChI=1S/C22H26N4OS/c1-4-13-26-17(3)20(16(2)25-26)14-24-22(27)19-10-8-18(9-11-19)15-28-21-7-5-6-12-23-21/h5-12H,4,13-15H2,1-3H3,(H,24,27)
InChIKeyAVGJNMLLCKPLBG-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.53
Rot. Bonds8

About N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-4-(pyridin-2-ylsulfanylmethyl)benzamide

N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-4-(pyridin-2-ylsulfanylmethyl)benzamide (PubChem CID 50969609) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-4-(pyridin-2-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-4-(pyridin-2-ylsulfanylmethyl)benzamide
PubChem CID50969609
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC NameN-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-4-(pyridin-2-ylsulfanylmethyl)benzamide
SMILESCCCn1nc(C)c(CNC(=O)c2ccc(CSc3ccccn3)cc2)c1C
InChIInChI=1S/C22H26N4OS/c1-4-13-26-17(3)20(16(2)25-26)14-24-22(27)19-10-8-18(9-11-19)15-28-21-7-5-6-12-23-21/h5-12H,4,13-15H2,1-3H3,(H,24,27)
InChIKeyAVGJNMLLCKPLBG-UHFFFAOYSA-N
XLogP4.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(methylsulfanylmethyl)benzamide
CID 8944114
N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 72939783
N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-4-(pyridin-2-ylsulfanylmethyl)benzamide
CID 131905838
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(pyridin-2-ylsulfanylmethyl)benzamide
CID 131949243
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-tert-butylbenzamide
CID 8943315
4-(diethylamino)-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]benzamide
CID 86850984
(2S,4S)-1-methyl-4-[[4-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]pyrrolidine-2-carboxylic acid
CID 118780572
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 31116988
N-(5-chloro-2-methylphenyl)-4-(pyridin-2-ylsulfanylmethyl)benzamide
CID 980324
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-chloropyridine-4-carboxamide
CID 34306724
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]-4-(2,2,2-trifluoroethoxy)benzamide
CID 55607454

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-4-(pyridin-2-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-4-(pyridin-2-ylsulfanylmethyl)benzamide (CID 50969609) is N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-4-(pyridin-2-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-4-(pyridin-2-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-4-(pyridin-2-ylsulfanylmethyl)benzamide is CCCn1nc(C)c(CNC(=O)c2ccc(CSc3ccccn3)cc2)c1C.
What is the InChIKey of N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-4-(pyridin-2-ylsulfanylmethyl)benzamide?
The InChIKey is AVGJNMLLCKPLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-4-13-26-17(3)20(16(2)25-26)14-24-22(27)19-10-8-18(9-11-19)15-28-21-7-5-6-12-23-21/h5-12H,4,13-15H2,1-3H3,(H,24,27).
What are the key properties of N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-4-(pyridin-2-ylsulfanylmethyl)benzamide?
N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-4-(pyridin-2-ylsulfanylmethyl)benzamide has a molecular weight of 394.54 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-4-(pyridin-2-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 50969609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).