N-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-purin-6-amine

C18H12N6S — CID 44565016

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-purin-6-amine
SMILESc1cc(Nc2ncnc3nc[nH]c23)cc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C18H12N6S/c1-2-7-14-13(6-1)24-18(25-14)11-4-3-5-12(8-11)23-17-15-16(20-9-19-15)21-10-22-17/h1-10H,(H2,19,20,21,22,23)
InChIKeySRCAIQMBBDVLGX-UHFFFAOYSA-N
MW344.40 g/mol
LogP4.37
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-purin-6-amine

N-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-purin-6-amine (PubChem CID 44565016) has the molecular formula C18H12N6S and a molecular weight of 344.40 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-purin-6-amine
PubChem CID44565016
Molecular FormulaC18H12N6S
Molecular Weight344.40 g/mol
Exact Mass344.08
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-purin-6-amine
SMILESc1cc(Nc2ncnc3nc[nH]c23)cc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C18H12N6S/c1-2-7-14-13(6-1)24-18(25-14)11-4-3-5-12(8-11)23-17-15-16(20-9-19-15)21-10-22-17/h1-10H,(H2,19,20,21,22,23)
InChIKeySRCAIQMBBDVLGX-UHFFFAOYSA-N
XLogP4.37
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(thiophen-3-yl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538803
Ikk-IN-3
CID 10215156
2-[3-(Cyclohexylmethyl)-5-Phenyl-Imidazol-4-Yl]-[1,3]thiazolo[4,5-E]pyrimidin-7-Amine
CID 10362983
N,12-dimethyl-4-phenyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 11173949
9-butyl-8-[(7-methyl-1,3-benzothiazol-2-yl)sulfanyl]-9H-purin-6-amine
CID 11850634
12-Methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823959
N,12-dimethyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823960
12-methyl-4-phenyl-N-[2-(piperidin-1-yl)ethyl]-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823975
Dimethyl[2-({12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)ethyl]amine
CID 20823982
N-ethyl-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20824060
4-(4-Fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 21083789
4-(4-fluorophenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 21083790

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-purin-6-amine?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-purin-6-amine (CID 44565016) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-purin-6-amine.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-purin-6-amine?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-purin-6-amine is c1cc(Nc2ncnc3nc[nH]c23)cc(-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-purin-6-amine?
The InChIKey is SRCAIQMBBDVLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6S/c1-2-7-14-13(6-1)24-18(25-14)11-4-3-5-12(8-11)23-17-15-16(20-9-19-15)21-10-22-17/h1-10H,(H2,19,20,21,22,23).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-purin-6-amine?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-purin-6-amine has a molecular weight of 344.40 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-purin-6-amine is sourced from PubChem (CID 44565016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).