5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H21N5O2S — CID 134439500

IUPAC5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)c1c(-c2ccc(N3CCS(=O)CC3)cc2)nc2nc[nH]n2c1=O
InChIInChI=1S/C18H21N5O2S/c1-12(2)15-16(21-18-19-11-20-23(18)17(15)24)13-3-5-14(6-4-13)22-7-9-26(25)10-8-22/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,21)
InChIKeyIZWZIAMNMKBWAS-UHFFFAOYSA-N
MW371.47 g/mol
LogP1.78
Rot. Bonds3

About 5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 134439500) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID134439500
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)c1c(-c2ccc(N3CCS(=O)CC3)cc2)nc2nc[nH]n2c1=O
InChIInChI=1S/C18H21N5O2S/c1-12(2)15-16(21-18-19-11-20-23(18)17(15)24)13-3-5-14(6-4-13)22-7-9-26(25)10-8-22/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,21)
InChIKeyIZWZIAMNMKBWAS-UHFFFAOYSA-N
XLogP1.78
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 134439500) is 5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(C)c1c(-c2ccc(N3CCS(=O)CC3)cc2)nc2nc[nH]n2c1=O.
What is the InChIKey of 5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is IZWZIAMNMKBWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-12(2)15-16(21-18-19-11-20-23(18)17(15)24)13-3-5-14(6-4-13)22-7-9-26(25)10-8-22/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,21).
What are the key properties of 5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 371.47 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134439500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).