N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-amine

C14H13N7OS — CID 167288012

IUPACN-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-amine
SMILESNc1nc(SCCNc2nc3ccccc3o2)c2[nH]cnc2n1
InChIInChI=1S/C14H13N7OS/c15-13-20-11-10(17-7-18-11)12(21-13)23-6-5-16-14-19-8-3-1-2-4-9(8)22-14/h1-4,7H,5-6H2,(H,16,19)(H3,15,17,18,20,21)
InChIKeyMGZFKXHKEGLIHO-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.28
Rot. Bonds5

About N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-amine

N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-amine (PubChem CID 167288012) has the molecular formula C14H13N7OS and a molecular weight of 327.37 g/mol. Its IUPAC name is N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-amine
PubChem CID167288012
Molecular FormulaC14H13N7OS
Molecular Weight327.37 g/mol
Exact Mass327.09
IUPAC NameN-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-amine
SMILESNc1nc(SCCNc2nc3ccccc3o2)c2[nH]cnc2n1
InChIInChI=1S/C14H13N7OS/c15-13-20-11-10(17-7-18-11)12(21-13)23-6-5-16-14-19-8-3-1-2-4-9(8)22-14/h1-4,7H,5-6H2,(H,16,19)(H3,15,17,18,20,21)
InChIKeyMGZFKXHKEGLIHO-UHFFFAOYSA-N
XLogP2.28
TPSA118.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-amine 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

6-[2-[(4-methoxypyrimidin-2-yl)amino]ethylsulfanyl]-7H-purin-2-amine
CID 167288010
6-[2-[(4-methoxy-2-pyridinyl)amino]ethylsulfanyl]-7H-purin-2-amine
CID 166565302
6-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethylamino]-4-methoxypyridin-3-ol
CID 167288270
N-propyl-1,3-benzoxazol-2-amine
CID 584386
N-(4-chlorobutyl)-1,3-benzoxazol-2-amine
CID 106845081
6-(1,3-benzothiazol-2-ylsulfanyl)-7H-purin-2-amine
CID 114788221
N'-(1,3-benzoxazol-2-yl)pentane-1,5-diamine
CID 107323559
1-[(2-amino-7H-purin-6-yl)sulfanyl]propan-2-one
CID 3336308
N-[4-(1,3-benzoxazol-2-ylamino)butyl]formamide
CID 87717718
3-[(2-amino-7H-purin-6-yl)sulfanyl]propane-1,2-diol
CID 114788446
6-N-(2,2-diphenylethyl)-7H-purine-2,6-diamine
CID 139906156
N-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethyl]-1,3-benzoxazol-2-amine
CID 22675440

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-amine (CID 167288012) is N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-amine is Nc1nc(SCCNc2nc3ccccc3o2)c2[nH]cnc2n1.
What is the InChIKey of N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-amine?
The InChIKey is MGZFKXHKEGLIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7OS/c15-13-20-11-10(17-7-18-11)12(21-13)23-6-5-16-14-19-8-3-1-2-4-9(8)22-14/h1-4,7H,5-6H2,(H,16,19)(H3,15,17,18,20,21).
What are the key properties of N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-amine?
N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-amine has a molecular weight of 327.37 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 167288012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).