N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide

C21H32N4O4S — CID 55668475

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide
SMILESCCCCN(C(=O)CCc1c(C)nc2c(c(OC)nn2C)c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H32N4O4S/c1-6-7-11-25(16-10-12-30(27,28)13-16)18(26)9-8-17-14(2)19-20(22-15(17)3)24(4)23-21(19)29-5/h16H,6-13H2,1-5H3
InChIKeyMWRNGTVARNEVEF-UHFFFAOYSA-N
MW436.58 g/mol
LogP2.34
Rot. Bonds8

About N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide

N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide (PubChem CID 55668475) has the molecular formula C21H32N4O4S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide
PubChem CID55668475
Molecular FormulaC21H32N4O4S
Molecular Weight436.58 g/mol
Exact Mass436.21
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide
SMILESCCCCN(C(=O)CCc1c(C)nc2c(c(OC)nn2C)c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H32N4O4S/c1-6-7-11-25(16-10-12-30(27,28)13-16)18(26)9-8-17-14(2)19-20(22-15(17)3)24(4)23-21(19)29-5/h16H,6-13H2,1-5H3
InChIKeyMWRNGTVARNEVEF-UHFFFAOYSA-N
XLogP2.34
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 110685697
5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60662219
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide
CID 55666886
N-cyclohexyl-3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide
CID 38016467
N-butyl-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 134026792
1-[3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122113261
methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-pentanoylamino]propanoate
CID 39884771
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
CID 55507951
N-butyl-3-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 60938487
N-(1-cyanocyclohexyl)-3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide
CID 87012100
N-butyl-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 55508263
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 95157289

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide (CID 55668475) is N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide is CCCCN(C(=O)CCc1c(C)nc2c(c(OC)nn2C)c1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide?
The InChIKey is MWRNGTVARNEVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4S/c1-6-7-11-25(16-10-12-30(27,28)13-16)18(26)9-8-17-14(2)19-20(22-15(17)3)24(4)23-21(19)29-5/h16H,6-13H2,1-5H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide has a molecular weight of 436.58 g/mol, XLogP of 2.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide is sourced from PubChem (CID 55668475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).