7-[[5-(2,6-diethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C19H20N6OS3 — CID 55737500

IUPAC7-[[5-(2,6-diethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cccc(CC)c1Nc1nnc(SCc2cc(=O)n3nc(C)sc3n2)s1
InChIInChI=1S/C19H20N6OS3/c1-4-12-7-6-8-13(5-2)16(12)21-17-22-23-19(29-17)27-10-14-9-15(26)25-18(20-14)28-11(3)24-25/h6-9H,4-5,10H2,1-3H3,(H,21,22)
InChIKeyLUVQKAWVQKAIEM-UHFFFAOYSA-N
MW444.61 g/mol
LogP4.47
Rot. Bonds7

About 7-[[5-(2,6-diethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[5-(2,6-diethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 55737500) has the molecular formula C19H20N6OS3 and a molecular weight of 444.61 g/mol. Its IUPAC name is 7-[[5-(2,6-diethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[5-(2,6-diethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID55737500
Molecular FormulaC19H20N6OS3
Molecular Weight444.61 g/mol
Exact Mass444.09
IUPAC Name7-[[5-(2,6-diethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cccc(CC)c1Nc1nnc(SCc2cc(=O)n3nc(C)sc3n2)s1
InChIInChI=1S/C19H20N6OS3/c1-4-12-7-6-8-13(5-2)16(12)21-17-22-23-19(29-17)27-10-14-9-15(26)25-18(20-14)28-11(3)24-25/h6-9H,4-5,10H2,1-3H3,(H,21,22)
InChIKeyLUVQKAWVQKAIEM-UHFFFAOYSA-N
XLogP4.47
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-[[5-(2,6-diethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

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Related Compounds

N-[5-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 20939352
N-(2-ethyl-6-methylphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 35218209
2-(3,4-dimethylphenoxy)-N-[5-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 20939366
2-methyl-N-[5-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 20939383
7-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20873999
N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]acetamide
CID 20939174
N-[5-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 20939576
2-[[5-(2,6-diethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 16570754
6-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 9477587
2-[[5-(2,6-diethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 24519559
N-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pentanamide
CID 20939444
N-[5-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 20939425

Frequently Asked Questions

What is the IUPAC name of 7-[[5-(2,6-diethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[5-(2,6-diethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 55737500) is 7-[[5-(2,6-diethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[5-(2,6-diethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[5-(2,6-diethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cccc(CC)c1Nc1nnc(SCc2cc(=O)n3nc(C)sc3n2)s1.
What is the InChIKey of 7-[[5-(2,6-diethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is LUVQKAWVQKAIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS3/c1-4-12-7-6-8-13(5-2)16(12)21-17-22-23-19(29-17)27-10-14-9-15(26)25-18(20-14)28-11(3)24-25/h6-9H,4-5,10H2,1-3H3,(H,21,22).
What are the key properties of 7-[[5-(2,6-diethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[5-(2,6-diethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 444.61 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(2,6-diethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 55737500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).