N-[2-(4-methylpiperidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide

C18H26N6O3S — CID 20886547

IUPACN-[2-(4-methylpiperidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCC1CCN(CCNC(=O)c2cnc3sc(N4CCOCC4)nn3c2=O)CC1
InChIInChI=1S/C18H26N6O3S/c1-13-2-5-22(6-3-13)7-4-19-15(25)14-12-20-17-24(16(14)26)21-18(28-17)23-8-10-27-11-9-23/h12-13H,2-11H2,1H3,(H,19,25)
InChIKeyCVKVGEAHSJVNQY-UHFFFAOYSA-N
MW406.51 g/mol
LogP0.45
Rot. Bonds5

About N-[2-(4-methylpiperidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide

N-[2-(4-methylpiperidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 20886547) has the molecular formula C18H26N6O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[2-(4-methylpiperidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID20886547
Molecular FormulaC18H26N6O3S
Molecular Weight406.51 g/mol
Exact Mass406.18
IUPAC NameN-[2-(4-methylpiperidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCC1CCN(CCNC(=O)c2cnc3sc(N4CCOCC4)nn3c2=O)CC1
InChIInChI=1S/C18H26N6O3S/c1-13-2-5-22(6-3-13)7-4-19-15(25)14-12-20-17-24(16(14)26)21-18(28-17)23-8-10-27-11-9-23/h12-13H,2-11H2,1H3,(H,19,25)
InChIKeyCVKVGEAHSJVNQY-UHFFFAOYSA-N
XLogP0.45
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[2-(4-methylpiperidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide (CID 20886547) is N-[2-(4-methylpiperidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[2-(4-methylpiperidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[2-(4-methylpiperidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide is CC1CCN(CCNC(=O)c2cnc3sc(N4CCOCC4)nn3c2=O)CC1.
What is the InChIKey of N-[2-(4-methylpiperidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is CVKVGEAHSJVNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3S/c1-13-2-5-22(6-3-13)7-4-19-15(25)14-12-20-17-24(16(14)26)21-18(28-17)23-8-10-27-11-9-23/h12-13H,2-11H2,1H3,(H,19,25).
What are the key properties of N-[2-(4-methylpiperidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide?
N-[2-(4-methylpiperidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 20886547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).