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

C22H22N4O3S — CID 133356947

IUPAC2-[bis(3-methoxyphenyl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NC(c3cccc(OC)c3)c3cccc(OC)c3)sc2n1
InChIInChI=1S/C22H22N4O3S/c1-4-16-13-19(27)26-22(23-16)30-21(25-26)24-20(14-7-5-9-17(11-14)28-2)15-8-6-10-18(12-15)29-3/h5-13,20H,4H2,1-3H3,(H,24,25)
InChIKeyWTWCXDQTSVNDKI-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.93
Rot. Bonds7

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

2-[bis(3-methoxyphenyl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133356947) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[bis(3-methoxyphenyl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[bis(3-methoxyphenyl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133356947
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name2-[bis(3-methoxyphenyl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NC(c3cccc(OC)c3)c3cccc(OC)c3)sc2n1
InChIInChI=1S/C22H22N4O3S/c1-4-16-13-19(27)26-22(23-16)30-21(25-26)24-20(14-7-5-9-17(11-14)28-2)15-8-6-10-18(12-15)29-3/h5-13,20H,4H2,1-3H3,(H,24,25)
InChIKeyWTWCXDQTSVNDKI-UHFFFAOYSA-N
XLogP3.93
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-ethyl-2-[[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)ethyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 99802775
7-ethyl-2-(3-methoxy-4-propan-2-yloxyanilino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133477675
7-[(3-methoxyphenoxy)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20874045
2-[(3-methoxyphenyl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 18166926
7-ethyl-2-[[1-(furan-2-yl)-3-hydroxypropyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133490844
7-ethyl-2-(2-phenylsulfanylpropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133324724
7-ethyl-2-[[(1S)-3-methyl-1-[2-(2-methylpropoxy)phenyl]butyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 95785068
7-ethyl-2-[1-(1-ethylbenzimidazol-2-yl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133277307
7-ethyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133273541
[(3-ethyl-1-methylpyrazol-5-yl)-(3-methoxyphenyl)methyl]hydrazine
CID 105283558
(2S,3S)-3-methyl-2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]pentanoic acid
CID 120964625
2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133380359

Frequently Asked Questions

What is the IUPAC name of 2-[bis(3-methoxyphenyl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[bis(3-methoxyphenyl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133356947) is 2-[bis(3-methoxyphenyl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[bis(3-methoxyphenyl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[bis(3-methoxyphenyl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(NC(c3cccc(OC)c3)c3cccc(OC)c3)sc2n1.
What is the InChIKey of 2-[bis(3-methoxyphenyl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WTWCXDQTSVNDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-4-16-13-19(27)26-22(23-16)30-21(25-26)24-20(14-7-5-9-17(11-14)28-2)15-8-6-10-18(12-15)29-3/h5-13,20H,4H2,1-3H3,(H,24,25).
What are the key properties of 2-[bis(3-methoxyphenyl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[bis(3-methoxyphenyl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 422.51 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(3-methoxyphenyl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133356947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).