7-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C16H22N6OS2 — CID 91844293

IUPAC7-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCSc1nn2c(=O)cc(CN(C)Cc3cc(C(C)(C)C)n[nH]3)nc2s1
InChIInChI=1S/C16H22N6OS2/c1-16(2,3)12-6-11(18-19-12)9-21(4)8-10-7-13(23)22-14(17-10)25-15(20-22)24-5/h6-7H,8-9H2,1-5H3,(H,18,19)
InChIKeyBUCZZEMSIOQCQM-UHFFFAOYSA-N
MW378.53 g/mol
LogP2.53
Rot. Bonds5

About 7-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 91844293) has the molecular formula C16H22N6OS2 and a molecular weight of 378.53 g/mol. Its IUPAC name is 7-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID91844293
Molecular FormulaC16H22N6OS2
Molecular Weight378.53 g/mol
Exact Mass378.13
IUPAC Name7-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCSc1nn2c(=O)cc(CN(C)Cc3cc(C(C)(C)C)n[nH]3)nc2s1
InChIInChI=1S/C16H22N6OS2/c1-16(2,3)12-6-11(18-19-12)9-21(4)8-10-7-13(23)22-14(17-10)25-15(20-22)24-5/h6-7H,8-9H2,1-5H3,(H,18,19)
InChIKeyBUCZZEMSIOQCQM-UHFFFAOYSA-N
XLogP2.53
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 91844293) is 7-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CSc1nn2c(=O)cc(CN(C)Cc3cc(C(C)(C)C)n[nH]3)nc2s1.
What is the InChIKey of 7-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is BUCZZEMSIOQCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS2/c1-16(2,3)12-6-11(18-19-12)9-21(4)8-10-7-13(23)22-14(17-10)25-15(20-22)24-5/h6-7H,8-9H2,1-5H3,(H,18,19).
What are the key properties of 7-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 378.53 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 91844293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).