[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

C19H22N6O5S — CID 55423605

IUPAC[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1nc2ncnn2c(C)c1CCC(=O)OC(C)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C19H22N6O5S/c1-11-16(12(2)25-19(23-11)21-10-22-25)7-8-17(26)30-13(3)18(27)24-14-5-4-6-15(9-14)31(20,28)29/h4-6,9-10,13H,7-8H2,1-3H3,(H,24,27)(H2,20,28,29)
InChIKeyLIXSJYPZHXOXTL-UHFFFAOYSA-N
MW446.49 g/mol
LogP0.89
Rot. Bonds7

About [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 55423605) has the molecular formula C19H22N6O5S and a molecular weight of 446.49 g/mol. Its IUPAC name is [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID55423605
Molecular FormulaC19H22N6O5S
Molecular Weight446.49 g/mol
Exact Mass446.14
IUPAC Name[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1nc2ncnn2c(C)c1CCC(=O)OC(C)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C19H22N6O5S/c1-11-16(12(2)25-19(23-11)21-10-22-25)7-8-17(26)30-13(3)18(27)24-14-5-4-6-15(9-14)31(20,28)29/h4-6,9-10,13H,7-8H2,1-3H3,(H,24,27)(H2,20,28,29)
InChIKeyLIXSJYPZHXOXTL-UHFFFAOYSA-N
XLogP0.89
TPSA158.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8960230
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8960254
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 55367068
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 55367252
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 55367088
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819370
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819437
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819124
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 9307747
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 9307784
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449590
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 9307737

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 55423605) is [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1nc2ncnn2c(C)c1CCC(=O)OC(C)C(=O)Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is LIXSJYPZHXOXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O5S/c1-11-16(12(2)25-19(23-11)21-10-22-25)7-8-17(26)30-13(3)18(27)24-14-5-4-6-15(9-14)31(20,28)29/h4-6,9-10,13H,7-8H2,1-3H3,(H,24,27)(H2,20,28,29).
What are the key properties of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 446.49 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 55423605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).