2-cyclohexyl-7-[[(4-methoxyphenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C21H26N4O2S — CID 50803359

IUPAC2-cyclohexyl-7-[[(4-methoxyphenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(CN(C)Cc2cc(=O)n3nc(C4CCCCC4)sc3n2)cc1
InChIInChI=1S/C21H26N4O2S/c1-24(13-15-8-10-18(27-2)11-9-15)14-17-12-19(26)25-21(22-17)28-20(23-25)16-6-4-3-5-7-16/h8-12,16H,3-7,13-14H2,1-2H3
InChIKeyJBPARMJHNSRZNT-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.84
Rot. Bonds6

About 2-cyclohexyl-7-[[(4-methoxyphenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-cyclohexyl-7-[[(4-methoxyphenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50803359) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-cyclohexyl-7-[[(4-methoxyphenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-cyclohexyl-7-[[(4-methoxyphenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50803359
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name2-cyclohexyl-7-[[(4-methoxyphenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(CN(C)Cc2cc(=O)n3nc(C4CCCCC4)sc3n2)cc1
InChIInChI=1S/C21H26N4O2S/c1-24(13-15-8-10-18(27-2)11-9-15)14-17-12-19(26)25-21(22-17)28-20(23-25)16-6-4-3-5-7-16/h8-12,16H,3-7,13-14H2,1-2H3
InChIKeyJBPARMJHNSRZNT-UHFFFAOYSA-N
XLogP3.84
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyclohexyl-7-[[(4-fluorophenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803651
2-cyclopropyl-7-[[ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803589
7-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803708
7-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803366
2-cyclohexyl-7-[[(4-ethoxyphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803592
2-cyclopropyl-7-[[(4-methylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803617
2-cyclopropyl-7-[[methyl-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 91833763
7-[[(4-methoxyphenyl)methyl-methylamino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17458009
7-[[(3-methoxyphenyl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 91833106
(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,2-diphenylacetate
CID 20946527
7-[[(4-fluorophenyl)methyl-methylamino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803683
(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate
CID 20953146

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-7-[[(4-methoxyphenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-cyclohexyl-7-[[(4-methoxyphenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50803359) is 2-cyclohexyl-7-[[(4-methoxyphenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-cyclohexyl-7-[[(4-methoxyphenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-cyclohexyl-7-[[(4-methoxyphenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is COc1ccc(CN(C)Cc2cc(=O)n3nc(C4CCCCC4)sc3n2)cc1.
What is the InChIKey of 2-cyclohexyl-7-[[(4-methoxyphenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is JBPARMJHNSRZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-24(13-15-8-10-18(27-2)11-9-15)14-17-12-19(26)25-21(22-17)28-20(23-25)16-6-4-3-5-7-16/h8-12,16H,3-7,13-14H2,1-2H3.
What are the key properties of 2-cyclohexyl-7-[[(4-methoxyphenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-cyclohexyl-7-[[(4-methoxyphenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 398.53 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-7-[[(4-methoxyphenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50803359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).