N-(2-methoxy-5-methylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide

C22H27N5O3S — CID 20893370

IUPACN-(2-methoxy-5-methylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
SMILESCCCc1cc(=O)n2nc(N3CCC(C(=O)Nc4cc(C)ccc4OC)CC3)sc2n1
InChIInChI=1S/C22H27N5O3S/c1-4-5-16-13-19(28)27-21(23-16)31-22(25-27)26-10-8-15(9-11-26)20(29)24-17-12-14(2)6-7-18(17)30-3/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H,24,29)
InChIKeyMJQLDIYORZBRRE-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.28
Rot. Bonds6

About N-(2-methoxy-5-methylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide

N-(2-methoxy-5-methylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (PubChem CID 20893370) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
PubChem CID20893370
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC NameN-(2-methoxy-5-methylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
SMILESCCCc1cc(=O)n2nc(N3CCC(C(=O)Nc4cc(C)ccc4OC)CC3)sc2n1
InChIInChI=1S/C22H27N5O3S/c1-4-5-16-13-19(28)27-21(23-16)31-22(25-27)26-10-8-15(9-11-26)20(29)24-17-12-14(2)6-7-18(17)30-3/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H,24,29)
InChIKeyMJQLDIYORZBRRE-UHFFFAOYSA-N
XLogP3.28
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,5-dimethylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 20893330
N-butan-2-yl-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 20893297
2-(4-methoxypiperidin-1-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 87013623
N-(3-methylbutyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 20893339
2-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133315722
N-[[(2R)-oxolan-2-yl]methyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 92735189
N-[[(2S)-oxolan-2-yl]methyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 92735188
1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-4-carboxamide
CID 92716631
N-(2-methoxy-5-methylphenyl)-1-propylsulfonylpiperidine-4-carboxamide
CID 113007617
(2R)-N-(4-methoxyphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide
CID 92901629
1-(1,3-benzothiazol-2-yl)-N-(2,5-dimethoxyphenyl)piperidine-4-carboxamide
CID 43815637
N-(2-methoxy-5-methylphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 90611784

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (CID 20893370) is N-(2-methoxy-5-methylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is CCCc1cc(=O)n2nc(N3CCC(C(=O)Nc4cc(C)ccc4OC)CC3)sc2n1.
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The InChIKey is MJQLDIYORZBRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-4-5-16-13-19(28)27-21(23-16)31-22(25-27)26-10-8-15(9-11-26)20(29)24-17-12-14(2)6-7-18(17)30-3/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H,24,29).
What are the key properties of N-(2-methoxy-5-methylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
N-(2-methoxy-5-methylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20893370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).