2-[2-(diethylamino)ethylamino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C16H27N5OS2 — CID 135673996

IUPAC2-[2-(diethylamino)ethylamino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCCCCSc1nc2nc(NCCN(CC)CC)sc2c(=O)[nH]1
InChIInChI=1S/C16H27N5OS2/c1-4-7-8-11-23-16-19-13-12(14(22)20-16)24-15(18-13)17-9-10-21(5-2)6-3/h4-11H2,1-3H3,(H2,17,18,19,20,22)
InChIKeyZETKLWNMQWASOP-UHFFFAOYSA-N
MW369.56 g/mol
LogP3.42
Rot. Bonds11

About 2-[2-(diethylamino)ethylamino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

2-[2-(diethylamino)ethylamino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 135673996) has the molecular formula C16H27N5OS2 and a molecular weight of 369.56 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylamino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylamino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID135673996
Molecular FormulaC16H27N5OS2
Molecular Weight369.56 g/mol
Exact Mass369.17
IUPAC Name2-[2-(diethylamino)ethylamino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCCCCSc1nc2nc(NCCN(CC)CC)sc2c(=O)[nH]1
InChIInChI=1S/C16H27N5OS2/c1-4-7-8-11-23-16-19-13-12(14(22)20-16)24-15(18-13)17-9-10-21(5-2)6-3/h4-11H2,1-3H3,(H2,17,18,19,20,22)
InChIKeyZETKLWNMQWASOP-UHFFFAOYSA-N
XLogP3.42
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.56
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylamino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 2-[2-(diethylamino)ethylamino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 135673996) is 2-[2-(diethylamino)ethylamino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 2-[2-(diethylamino)ethylamino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 2-[2-(diethylamino)ethylamino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCCCCSc1nc2nc(NCCN(CC)CC)sc2c(=O)[nH]1.
What is the InChIKey of 2-[2-(diethylamino)ethylamino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ZETKLWNMQWASOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5OS2/c1-4-7-8-11-23-16-19-13-12(14(22)20-16)24-15(18-13)17-9-10-21(5-2)6-3/h4-11H2,1-3H3,(H2,17,18,19,20,22).
What are the key properties of 2-[2-(diethylamino)ethylamino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
2-[2-(diethylamino)ethylamino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 369.56 g/mol, XLogP of 3.42, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylamino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135673996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).