N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide

C18H17N5O4S — CID 53053999

IUPACN-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(=O)nc2sc(N3CCCC3)nn12
InChIInChI=1S/C18H17N5O4S/c24-15-8-12(23-17(20-15)28-18(21-23)22-5-1-2-6-22)16(25)19-9-11-3-4-13-14(7-11)27-10-26-13/h3-4,7-8H,1-2,5-6,9-10H2,(H,19,25)
InChIKeySPWJYMXAEHNHMM-UHFFFAOYSA-N
MW399.43 g/mol
LogP1.41
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (PubChem CID 53053999) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
PubChem CID53053999
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(=O)nc2sc(N3CCCC3)nn12
InChIInChI=1S/C18H17N5O4S/c24-15-8-12(23-17(20-15)28-18(21-23)22-5-1-2-6-22)16(25)19-9-11-3-4-13-14(7-11)27-10-26-13/h3-4,7-8H,1-2,5-6,9-10H2,(H,19,25)
InChIKeySPWJYMXAEHNHMM-UHFFFAOYSA-N
XLogP1.41
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053735
7-oxo-2-piperidin-1-yl-N-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053747
N-[(3-fluorophenyl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 95064406
N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
CID 20889588
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
N-(3-ethoxypropyl)-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053748
N-[2-(4-methylpiperazin-1-yl)ethyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053760
N-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide
CID 42690648
N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785016
N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109298249
N-[(2-ethoxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053968
N-(1,3-benzodioxol-5-ylmethyl)-1-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 3222648

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (CID 53053999) is N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc(=O)nc2sc(N3CCCC3)nn12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
The InChIKey is SPWJYMXAEHNHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S/c24-15-8-12(23-17(20-15)28-18(21-23)22-5-1-2-6-22)16(25)19-9-11-3-4-13-14(7-11)27-10-26-13/h3-4,7-8H,1-2,5-6,9-10H2,(H,19,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide has a molecular weight of 399.43 g/mol, XLogP of 1.41, 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)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 53053999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).