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

C21H27N5OS — CID 24571479

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-propylimidazol-2-yl)sulfanylacetamide
SMILESCCCn1ccnc1SCC(=O)NCc1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C21H27N5OS/c1-4-11-25-12-10-22-21(25)28-15-20(27)23-13-19-16(2)24-26(17(19)3)14-18-8-6-5-7-9-18/h5-10,12H,4,11,13-15H2,1-3H3,(H,23,27)
InChIKeyTYXBIFZTVPIQRL-UHFFFAOYSA-N
MW397.55 g/mol
LogP3.56
Rot. Bonds9

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

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-propylimidazol-2-yl)sulfanylacetamide (PubChem CID 24571479) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-propylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-propylimidazol-2-yl)sulfanylacetamide
PubChem CID24571479
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-propylimidazol-2-yl)sulfanylacetamide
SMILESCCCn1ccnc1SCC(=O)NCc1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C21H27N5OS/c1-4-11-25-12-10-22-21(25)28-15-20(27)23-13-19-16(2)24-26(17(19)3)14-18-8-6-5-7-9-18/h5-10,12H,4,11,13-15H2,1-3H3,(H,23,27)
InChIKeyTYXBIFZTVPIQRL-UHFFFAOYSA-N
XLogP3.56
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-quinolin-2-ylsulfanylacetamide
CID 41165001
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
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24570344
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-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24572126
3-[5-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 24572128
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24571160
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[benzyl(ethyl)amino]acetamide
CID 18129608
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
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 8943774

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-propylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-propylimidazol-2-yl)sulfanylacetamide (CID 24571479) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-propylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-propylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-propylimidazol-2-yl)sulfanylacetamide is CCCn1ccnc1SCC(=O)NCc1c(C)nn(Cc2ccccc2)c1C.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-propylimidazol-2-yl)sulfanylacetamide?
The InChIKey is TYXBIFZTVPIQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-4-11-25-12-10-22-21(25)28-15-20(27)23-13-19-16(2)24-26(17(19)3)14-18-8-6-5-7-9-18/h5-10,12H,4,11,13-15H2,1-3H3,(H,23,27).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-propylimidazol-2-yl)sulfanylacetamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-propylimidazol-2-yl)sulfanylacetamide has a molecular weight of 397.55 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-propylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 24571479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).