9-butyl-8-(1,3-oxazol-2-ylsulfanyl)purin-6-amine;4-chloro-1,3-benzothiazole

C19H18ClN7OS2 — CID 174590374

IUPAC9-butyl-8-(1,3-oxazol-2-ylsulfanyl)purin-6-amine;4-chloro-1,3-benzothiazole
SMILESCCCCn1c(Sc2ncco2)nc2c(N)ncnc21.Clc1cccc2scnc12
InChIInChI=1S/C12H14N6OS.C7H4ClNS/c1-2-3-5-18-10-8(9(13)15-7-16-10)17-11(18)20-12-14-4-6-19-12;8-5-2-1-3-6-7(5)9-4-10-6/h4,6-7H,2-3,5H2,1H3,(H2,13,15,16);1-4H
InChIKeyMKTZOFXPSYOEDD-UHFFFAOYSA-N
MW459.99 g/mol
LogP5.30
Rot. Bonds5

About 9-butyl-8-(1,3-oxazol-2-ylsulfanyl)purin-6-amine;4-chloro-1,3-benzothiazole

9-butyl-8-(1,3-oxazol-2-ylsulfanyl)purin-6-amine;4-chloro-1,3-benzothiazole (PubChem CID 174590374) has the molecular formula C19H18ClN7OS2 and a molecular weight of 459.99 g/mol. Its IUPAC name is 9-butyl-8-(1,3-oxazol-2-ylsulfanyl)purin-6-amine;4-chloro-1,3-benzothiazole.

Molecular Properties

Compound Name9-butyl-8-(1,3-oxazol-2-ylsulfanyl)purin-6-amine;4-chloro-1,3-benzothiazole
PubChem CID174590374
Molecular FormulaC19H18ClN7OS2
Molecular Weight459.99 g/mol
Exact Mass459.07
IUPAC Name9-butyl-8-(1,3-oxazol-2-ylsulfanyl)purin-6-amine;4-chloro-1,3-benzothiazole
SMILESCCCCn1c(Sc2ncco2)nc2c(N)ncnc21.Clc1cccc2scnc12
InChIInChI=1S/C12H14N6OS.C7H4ClNS/c1-2-3-5-18-10-8(9(13)15-7-16-10)17-11(18)20-12-14-4-6-19-12;8-5-2-1-3-6-7(5)9-4-10-6/h4,6-7H,2-3,5H2,1H3,(H2,13,15,16);1-4H
InChIKeyMKTZOFXPSYOEDD-UHFFFAOYSA-N
XLogP5.30
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.99
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-8-(1,3-oxazol-2-ylsulfanyl)purin-6-amine;4-chloro-1,3-benzothiazole?
The IUPAC name of 9-butyl-8-(1,3-oxazol-2-ylsulfanyl)purin-6-amine;4-chloro-1,3-benzothiazole (CID 174590374) is 9-butyl-8-(1,3-oxazol-2-ylsulfanyl)purin-6-amine;4-chloro-1,3-benzothiazole.
What is the SMILES notation for 9-butyl-8-(1,3-oxazol-2-ylsulfanyl)purin-6-amine;4-chloro-1,3-benzothiazole?
The canonical SMILES for 9-butyl-8-(1,3-oxazol-2-ylsulfanyl)purin-6-amine;4-chloro-1,3-benzothiazole is CCCCn1c(Sc2ncco2)nc2c(N)ncnc21.Clc1cccc2scnc12.
What is the InChIKey of 9-butyl-8-(1,3-oxazol-2-ylsulfanyl)purin-6-amine;4-chloro-1,3-benzothiazole?
The InChIKey is MKTZOFXPSYOEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6OS.C7H4ClNS/c1-2-3-5-18-10-8(9(13)15-7-16-10)17-11(18)20-12-14-4-6-19-12;8-5-2-1-3-6-7(5)9-4-10-6/h4,6-7H,2-3,5H2,1H3,(H2,13,15,16);1-4H.
What are the key properties of 9-butyl-8-(1,3-oxazol-2-ylsulfanyl)purin-6-amine;4-chloro-1,3-benzothiazole?
9-butyl-8-(1,3-oxazol-2-ylsulfanyl)purin-6-amine;4-chloro-1,3-benzothiazole has a molecular weight of 459.99 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-8-(1,3-oxazol-2-ylsulfanyl)purin-6-amine;4-chloro-1,3-benzothiazole is sourced from PubChem (CID 174590374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).