N-[4-[[2-[(6-amino-7H-purin-8-yl)sulfanyl]acetyl]amino]phenyl]propanamide

C16H17N7O2S — CID 3365716

IUPACN-[4-[[2-[(6-amino-7H-purin-8-yl)sulfanyl]acetyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(=O)CSc2nc3ncnc(N)c3[nH]2)cc1
InChIInChI=1S/C16H17N7O2S/c1-2-11(24)20-9-3-5-10(6-4-9)21-12(25)7-26-16-22-13-14(17)18-8-19-15(13)23-16/h3-6,8H,2,7H2,1H3,(H,20,24)(H,21,25)(H3,17,18,19,22,23)
InChIKeyNBLCIWBSEOSVFG-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.01
Rot. Bonds6

About N-[4-[[2-[(6-amino-7H-purin-8-yl)sulfanyl]acetyl]amino]phenyl]propanamide

N-[4-[[2-[(6-amino-7H-purin-8-yl)sulfanyl]acetyl]amino]phenyl]propanamide (PubChem CID 3365716) has the molecular formula C16H17N7O2S and a molecular weight of 371.43 g/mol. Its IUPAC name is N-[4-[[2-[(6-amino-7H-purin-8-yl)sulfanyl]acetyl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[2-[(6-amino-7H-purin-8-yl)sulfanyl]acetyl]amino]phenyl]propanamide
PubChem CID3365716
Molecular FormulaC16H17N7O2S
Molecular Weight371.43 g/mol
Exact Mass371.12
IUPAC NameN-[4-[[2-[(6-amino-7H-purin-8-yl)sulfanyl]acetyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(=O)CSc2nc3ncnc(N)c3[nH]2)cc1
InChIInChI=1S/C16H17N7O2S/c1-2-11(24)20-9-3-5-10(6-4-9)21-12(25)7-26-16-22-13-14(17)18-8-19-15(13)23-16/h3-6,8H,2,7H2,1H3,(H,20,24)(H,21,25)(H3,17,18,19,22,23)
InChIKeyNBLCIWBSEOSVFG-UHFFFAOYSA-N
XLogP2.01
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[4-[[2-[(6-amino-7H-purin-8-yl)sulfanyl]acetyl]amino]phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-phenylacetamide
CID 858758
N-(3-acetamidophenyl)-2-[(6-amino-7H-purin-8-yl)sulfanyl]acetamide
CID 4664940
2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 858560
2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 24793625
2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide
CID 5014230
2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 1468356
2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 3193200
2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-phenylethanone
CID 858577
ethyl 2-[[2-[(6-amino-7H-purin-8-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3193198
(2R)-2-[(6-amino-7H-purin-8-yl)sulfanyl]butanoic acid
CID 784867
8-methylsulfanyl-7H-purin-6-amine
CID 935524
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135412196

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(6-amino-7H-purin-8-yl)sulfanyl]acetyl]amino]phenyl]propanamide?
The IUPAC name of N-[4-[[2-[(6-amino-7H-purin-8-yl)sulfanyl]acetyl]amino]phenyl]propanamide (CID 3365716) is N-[4-[[2-[(6-amino-7H-purin-8-yl)sulfanyl]acetyl]amino]phenyl]propanamide.
What is the SMILES notation for N-[4-[[2-[(6-amino-7H-purin-8-yl)sulfanyl]acetyl]amino]phenyl]propanamide?
The canonical SMILES for N-[4-[[2-[(6-amino-7H-purin-8-yl)sulfanyl]acetyl]amino]phenyl]propanamide is CCC(=O)Nc1ccc(NC(=O)CSc2nc3ncnc(N)c3[nH]2)cc1.
What is the InChIKey of N-[4-[[2-[(6-amino-7H-purin-8-yl)sulfanyl]acetyl]amino]phenyl]propanamide?
The InChIKey is NBLCIWBSEOSVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O2S/c1-2-11(24)20-9-3-5-10(6-4-9)21-12(25)7-26-16-22-13-14(17)18-8-19-15(13)23-16/h3-6,8H,2,7H2,1H3,(H,20,24)(H,21,25)(H3,17,18,19,22,23).
What are the key properties of N-[4-[[2-[(6-amino-7H-purin-8-yl)sulfanyl]acetyl]amino]phenyl]propanamide?
N-[4-[[2-[(6-amino-7H-purin-8-yl)sulfanyl]acetyl]amino]phenyl]propanamide has a molecular weight of 371.43 g/mol, XLogP of 2.01, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[(6-amino-7H-purin-8-yl)sulfanyl]acetyl]amino]phenyl]propanamide is sourced from PubChem (CID 3365716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).