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

C24H32N4O2S — CID 50803592

IUPAC2-cyclohexyl-7-[[(4-ethoxyphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCN(Cc1ccc(OCC)cc1)Cc1cc(=O)n2nc(C3CCCCC3)sc2n1
InChIInChI=1S/C24H32N4O2S/c1-3-14-27(16-18-10-12-21(13-11-18)30-4-2)17-20-15-22(29)28-24(25-20)31-23(26-28)19-8-6-5-7-9-19/h10-13,15,19H,3-9,14,16-17H2,1-2H3
InChIKeyFEXMJJYMGKQWJO-UHFFFAOYSA-N
MW440.61 g/mol
LogP5.01
Rot. Bonds9

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

2-cyclohexyl-7-[[(4-ethoxyphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50803592) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is 2-cyclohexyl-7-[[(4-ethoxyphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-cyclohexyl-7-[[(4-ethoxyphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50803592
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Name2-cyclohexyl-7-[[(4-ethoxyphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCN(Cc1ccc(OCC)cc1)Cc1cc(=O)n2nc(C3CCCCC3)sc2n1
InChIInChI=1S/C24H32N4O2S/c1-3-14-27(16-18-10-12-21(13-11-18)30-4-2)17-20-15-22(29)28-24(25-20)31-23(26-28)19-8-6-5-7-9-19/h10-13,15,19H,3-9,14,16-17H2,1-2H3
InChIKeyFEXMJJYMGKQWJO-UHFFFAOYSA-N
XLogP5.01
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-7-[[(4-ethoxyphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-cyclohexyl-7-[[(4-ethoxyphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50803592) is 2-cyclohexyl-7-[[(4-ethoxyphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-cyclohexyl-7-[[(4-ethoxyphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-cyclohexyl-7-[[(4-ethoxyphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCN(Cc1ccc(OCC)cc1)Cc1cc(=O)n2nc(C3CCCCC3)sc2n1.
What is the InChIKey of 2-cyclohexyl-7-[[(4-ethoxyphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is FEXMJJYMGKQWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2S/c1-3-14-27(16-18-10-12-21(13-11-18)30-4-2)17-20-15-22(29)28-24(25-20)31-23(26-28)19-8-6-5-7-9-19/h10-13,15,19H,3-9,14,16-17H2,1-2H3.
What are the key properties of 2-cyclohexyl-7-[[(4-ethoxyphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-cyclohexyl-7-[[(4-ethoxyphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 440.61 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-7-[[(4-ethoxyphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50803592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).