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

C20H21N5O4S — CID 46338035

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCC1CCCN(c2nn3c(=O)c(C(=O)NCc4ccc5c(c4)OCO5)cnc3s2)C1
InChIInChI=1S/C20H21N5O4S/c1-12-3-2-6-24(10-12)20-23-25-18(27)14(9-22-19(25)30-20)17(26)21-8-13-4-5-15-16(7-13)29-11-28-15/h4-5,7,9,12H,2-3,6,8,10-11H2,1H3,(H,21,26)
InChIKeyDSGJBNRVEYRYDV-UHFFFAOYSA-N
MW427.49 g/mol
LogP2.05
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 46338035) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID46338035
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCC1CCCN(c2nn3c(=O)c(C(=O)NCc4ccc5c(c4)OCO5)cnc3s2)C1
InChIInChI=1S/C20H21N5O4S/c1-12-3-2-6-24(10-12)20-23-25-18(27)14(9-22-19(25)30-20)17(26)21-8-13-4-5-15-16(7-13)29-11-28-15/h4-5,7,9,12H,2-3,6,8,10-11H2,1H3,(H,21,26)
InChIKeyDSGJBNRVEYRYDV-UHFFFAOYSA-N
XLogP2.05
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(3-bromophenyl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
CID 92724371
N-[(3-methoxyphenyl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
CID 92724307
2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-N-(pyridin-3-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
CID 92724251
N-[(2-fluorophenyl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
CID 92724338
N-(furan-2-ylmethyl)-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
CID 92724271
N-[2-(dimethylamino)ethyl]-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
CID 46338030
2-[(3S)-3-methylpiperidin-1-yl]-5-oxo-N-(2-phenylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
CID 92724296
N-(2-methoxyethyl)-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
CID 46338047
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
CID 46338029
N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
CID 92724343
2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
CID 20942899
N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053999

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide (CID 46338035) is N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide is CC1CCCN(c2nn3c(=O)c(C(=O)NCc4ccc5c(c4)OCO5)cnc3s2)C1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is DSGJBNRVEYRYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-12-3-2-6-24(10-12)20-23-25-18(27)14(9-22-19(25)30-20)17(26)21-8-13-4-5-15-16(7-13)29-11-28-15/h4-5,7,9,12H,2-3,6,8,10-11H2,1H3,(H,21,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 427.49 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 46338035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).