2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C19H22N4OS — CID 133387008

IUPAC2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(NC3CC(C)(C)c4ccccc43)sc2n1
InChIInChI=1S/C19H22N4OS/c1-4-7-12-10-16(24)23-18(20-12)25-17(22-23)21-15-11-19(2,3)14-9-6-5-8-13(14)15/h5-6,8-10,15H,4,7,11H2,1-3H3,(H,21,22)
InChIKeyTZJQBCYYTBXEQM-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.94
Rot. Bonds4

About 2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133387008) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133387008
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(NC3CC(C)(C)c4ccccc43)sc2n1
InChIInChI=1S/C19H22N4OS/c1-4-7-12-10-16(24)23-18(20-12)25-17(22-23)21-15-11-19(2,3)14-9-6-5-8-13(14)15/h5-6,8-10,15H,4,7,11H2,1-3H3,(H,21,22)
InChIKeyTZJQBCYYTBXEQM-UHFFFAOYSA-N
XLogP3.94
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133363343
2-[(1-methylpiperidin-4-yl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133383352
2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133338426
2-(3,4-dihydro-2H-chromen-4-ylmethylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133293356
2-(dicyclopropylmethylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133333789
2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133353759
2-(2-phenylbutylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 87013187
N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-5-methyl-1,3,4-thiadiazol-2-amine
CID 133387030
2-[(3-hydroxy-3-phenylbutyl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133495802
2-[2-(cyclopropylmethoxy)ethylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 86900434
2-[2-(cyclohepten-1-yl)ethylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133477046
2-(5,5-dimethylhexan-2-ylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133311775

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133387008) is 2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCc1cc(=O)n2nc(NC3CC(C)(C)c4ccccc43)sc2n1.
What is the InChIKey of 2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is TZJQBCYYTBXEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-4-7-12-10-16(24)23-18(20-12)25-17(22-23)21-15-11-19(2,3)14-9-6-5-8-13(14)15/h5-6,8-10,15H,4,7,11H2,1-3H3,(H,21,22).
What are the key properties of 2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 354.48 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133387008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).