2-[(2-hydroxy-2-methylpropyl)amino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C14H22N4O2S2 — CID 135674017

IUPAC2-[(2-hydroxy-2-methylpropyl)amino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCCCCSc1nc2nc(NCC(C)(C)O)sc2c(=O)[nH]1
InChIInChI=1S/C14H22N4O2S2/c1-4-5-6-7-21-13-17-10-9(11(19)18-13)22-12(16-10)15-8-14(2,3)20/h20H,4-8H2,1-3H3,(H2,15,16,17,18,19)
InChIKeyPCCROEPWVAMOTQ-UHFFFAOYSA-N
MW342.49 g/mol
LogP2.84
Rot. Bonds8

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

2-[(2-hydroxy-2-methylpropyl)amino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 135674017) has the molecular formula C14H22N4O2S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 2-[(2-hydroxy-2-methylpropyl)amino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(2-hydroxy-2-methylpropyl)amino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID135674017
Molecular FormulaC14H22N4O2S2
Molecular Weight342.49 g/mol
Exact Mass342.12
IUPAC Name2-[(2-hydroxy-2-methylpropyl)amino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCCCCSc1nc2nc(NCC(C)(C)O)sc2c(=O)[nH]1
InChIInChI=1S/C14H22N4O2S2/c1-4-5-6-7-21-13-17-10-9(11(19)18-13)22-12(16-10)15-8-14(2,3)20/h20H,4-8H2,1-3H3,(H2,15,16,17,18,19)
InChIKeyPCCROEPWVAMOTQ-UHFFFAOYSA-N
XLogP2.84
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.84
H-Bond Donors ≤ 53
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-hydroxy-2-methylpropyl)amino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 2-[(2-hydroxy-2-methylpropyl)amino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 135674017) is 2-[(2-hydroxy-2-methylpropyl)amino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 2-[(2-hydroxy-2-methylpropyl)amino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 2-[(2-hydroxy-2-methylpropyl)amino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCCCCSc1nc2nc(NCC(C)(C)O)sc2c(=O)[nH]1.
What is the InChIKey of 2-[(2-hydroxy-2-methylpropyl)amino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is PCCROEPWVAMOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S2/c1-4-5-6-7-21-13-17-10-9(11(19)18-13)22-12(16-10)15-8-14(2,3)20/h20H,4-8H2,1-3H3,(H2,15,16,17,18,19).
What are the key properties of 2-[(2-hydroxy-2-methylpropyl)amino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
2-[(2-hydroxy-2-methylpropyl)amino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 342.49 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-2-methylpropyl)amino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135674017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).