1-(1,3-benzodioxol-5-yl)-3-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea

C21H17N5O4S — CID 46320950

IUPAC1-(1,3-benzodioxol-5-yl)-3-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
SMILESCc1ccccc1-c1nn2c(=O)cc(CNC(=O)Nc3ccc4c(c3)OCO4)nc2s1
InChIInChI=1S/C21H17N5O4S/c1-12-4-2-3-5-15(12)19-25-26-18(27)9-14(24-21(26)31-19)10-22-20(28)23-13-6-7-16-17(8-13)30-11-29-16/h2-9H,10-11H2,1H3,(H2,22,23,28)
InChIKeyGNUVESUYYQYNFL-UHFFFAOYSA-N
MW435.47 g/mol
LogP3.18
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea

1-(1,3-benzodioxol-5-yl)-3-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea (PubChem CID 46320950) has the molecular formula C21H17N5O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
PubChem CID46320950
Molecular FormulaC21H17N5O4S
Molecular Weight435.47 g/mol
Exact Mass435.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
SMILESCc1ccccc1-c1nn2c(=O)cc(CNC(=O)Nc3ccc4c(c3)OCO4)nc2s1
InChIInChI=1S/C21H17N5O4S/c1-12-4-2-3-5-15(12)19-25-26-18(27)9-14(24-21(26)31-19)10-22-20(28)23-13-6-7-16-17(8-13)30-11-29-16/h2-9H,10-11H2,1H3,(H2,22,23,28)
InChIKeyGNUVESUYYQYNFL-UHFFFAOYSA-N
XLogP3.18
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3-fluoro-4-methylphenyl)-3-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320943
2-(1,3-dioxoisoindol-2-yl)-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
CID 50777882
1-(1,3-benzodioxol-5-yl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]urea
CID 90546597
1-(3-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320974
1-(3-fluorophenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320959
1-(1,3-benzodioxol-5-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)urea
CID 71942654
1-(1,3-benzodioxol-5-yl)-3-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
CID 122352691
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616
1-(3-fluorophenyl)-3-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320993
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea
CID 1245708
1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea
CID 970506

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea (CID 46320950) is 1-(1,3-benzodioxol-5-yl)-3-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea is Cc1ccccc1-c1nn2c(=O)cc(CNC(=O)Nc3ccc4c(c3)OCO4)nc2s1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea?
The InChIKey is GNUVESUYYQYNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4S/c1-12-4-2-3-5-15(12)19-25-26-18(27)9-14(24-21(26)31-19)10-22-20(28)23-13-6-7-16-17(8-13)30-11-29-16/h2-9H,10-11H2,1H3,(H2,22,23,28).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea has a molecular weight of 435.47 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea is sourced from PubChem (CID 46320950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).