2-[4-(cyclohexylmethoxy)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C18H20N4O2S — CID 133279536

IUPAC2-[4-(cyclohexylmethoxy)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1ccnc2sc(Nc3ccc(OCC4CCCCC4)cc3)nn12
InChIInChI=1S/C18H20N4O2S/c23-16-10-11-19-18-22(16)21-17(25-18)20-14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h6-11,13H,1-5,12H2,(H,20,21)
InChIKeyNATXGYUXAJWMQJ-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.85
Rot. Bonds5

About 2-[4-(cyclohexylmethoxy)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[4-(cyclohexylmethoxy)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133279536) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[4-(cyclohexylmethoxy)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[4-(cyclohexylmethoxy)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133279536
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name2-[4-(cyclohexylmethoxy)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1ccnc2sc(Nc3ccc(OCC4CCCCC4)cc3)nn12
InChIInChI=1S/C18H20N4O2S/c23-16-10-11-19-18-22(16)21-17(25-18)20-14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h6-11,13H,1-5,12H2,(H,20,21)
InChIKeyNATXGYUXAJWMQJ-UHFFFAOYSA-N
XLogP3.85
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexylmethoxy)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[4-(cyclohexylmethoxy)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133279536) is 2-[4-(cyclohexylmethoxy)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[4-(cyclohexylmethoxy)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[4-(cyclohexylmethoxy)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=c1ccnc2sc(Nc3ccc(OCC4CCCCC4)cc3)nn12.
What is the InChIKey of 2-[4-(cyclohexylmethoxy)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is NATXGYUXAJWMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c23-16-10-11-19-18-22(16)21-17(25-18)20-14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h6-11,13H,1-5,12H2,(H,20,21).
What are the key properties of 2-[4-(cyclohexylmethoxy)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[4-(cyclohexylmethoxy)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 356.45 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexylmethoxy)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133279536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).