N-(4-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide

C20H17N5OS — CID 980154

IUPACN-(4-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CSc3ncnc4nc[nH]c34)cc2)cc1
InChIInChI=1S/C20H17N5OS/c1-13-2-8-16(9-3-13)25-19(26)15-6-4-14(5-7-15)10-27-20-17-18(22-11-21-17)23-12-24-20/h2-9,11-12H,10H2,1H3,(H,25,26)(H,21,22,23,24)
InChIKeyUCAPDGIKEBOYJR-UHFFFAOYSA-N
MW375.46 g/mol
LogP4.21
Rot. Bonds5

About N-(4-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide

N-(4-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide (PubChem CID 980154) has the molecular formula C20H17N5OS and a molecular weight of 375.46 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide
PubChem CID980154
Molecular FormulaC20H17N5OS
Molecular Weight375.46 g/mol
Exact Mass375.12
IUPAC NameN-(4-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CSc3ncnc4nc[nH]c34)cc2)cc1
InChIInChI=1S/C20H17N5OS/c1-13-2-8-16(9-3-13)25-19(26)15-6-4-14(5-7-15)10-27-20-17-18(22-11-21-17)23-12-24-20/h2-9,11-12H,10H2,1H3,(H,25,26)(H,21,22,23,24)
InChIKeyUCAPDGIKEBOYJR-UHFFFAOYSA-N
XLogP4.21
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(4-methylsulfanylphenyl)methylsulfanyl]-7H-purine
CID 146314022
4-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzoic acid
CID 71296853
N-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)acetamide
CID 19059102
2-fluoro-4-(7H-purin-6-ylsulfanylmethyl)benzoic acid
CID 106698646
ethane;4-ethyl-N-(4-methylphenyl)benzamide
CID 143234775
4-methyl-N-[4-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 2330632
N-(4-acetylphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 23101869
3-amino-4-(7H-purin-6-ylsulfanylmethyl)benzamide
CID 62254841
1-(4-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 680874
1-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 62253611
N-[4-(bromomethyl)phenyl]-4-methylbenzamide
CID 113274673
5-(7H-purin-6-ylsulfanylmethyl)-1H-indol-2-ol
CID 57202721

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(4-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide (CID 980154) is N-(4-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(4-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(4-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CSc3ncnc4nc[nH]c34)cc2)cc1.
What is the InChIKey of N-(4-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide?
The InChIKey is UCAPDGIKEBOYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS/c1-13-2-8-16(9-3-13)25-19(26)15-6-4-14(5-7-15)10-27-20-17-18(22-11-21-17)23-12-24-20/h2-9,11-12H,10H2,1H3,(H,25,26)(H,21,22,23,24).
What are the key properties of N-(4-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide?
N-(4-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide has a molecular weight of 375.46 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 980154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).