2-[2-(cyclohepten-1-yl)ethylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C17H24N4OS — CID 133477046

IUPAC2-[2-(cyclohepten-1-yl)ethylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(NCCC3=CCCCCC3)sc2n1
InChIInChI=1S/C17H24N4OS/c1-2-7-14-12-15(22)21-17(19-14)23-16(20-21)18-11-10-13-8-5-3-4-6-9-13/h8,12H,2-7,9-11H2,1H3,(H,18,20)
InChIKeyZTBMMFIDSOVNPH-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.80
Rot. Bonds6

About 2-[2-(cyclohepten-1-yl)ethylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[2-(cyclohepten-1-yl)ethylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133477046) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 2-[2-(cyclohepten-1-yl)ethylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[2-(cyclohepten-1-yl)ethylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133477046
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name2-[2-(cyclohepten-1-yl)ethylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(NCCC3=CCCCCC3)sc2n1
InChIInChI=1S/C17H24N4OS/c1-2-7-14-12-15(22)21-17(19-14)23-16(20-21)18-11-10-13-8-5-3-4-6-9-13/h8,12H,2-7,9-11H2,1H3,(H,18,20)
InChIKeyZTBMMFIDSOVNPH-UHFFFAOYSA-N
XLogP3.80
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(3-hydroxy-3-phenylbutyl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133495802
2-(dicyclopropylmethylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133333789
2-(2-phenylbutylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 87013187
2-[(1-methylpiperidin-4-yl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133383352
2-(5,5-dimethylhexan-2-ylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133311775
2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 86901810
(2S,3S)-3-methyl-2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]pentanoic acid
CID 120964625
2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133353759
2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133345542
N-[2-(cyclopenten-1-yl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine
CID 106177679
2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133387008
2-[2-(2,4-difluorophenyl)ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133302394

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohepten-1-yl)ethylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[2-(cyclohepten-1-yl)ethylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133477046) is 2-[2-(cyclohepten-1-yl)ethylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[2-(cyclohepten-1-yl)ethylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[2-(cyclohepten-1-yl)ethylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCc1cc(=O)n2nc(NCCC3=CCCCCC3)sc2n1.
What is the InChIKey of 2-[2-(cyclohepten-1-yl)ethylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ZTBMMFIDSOVNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-2-7-14-12-15(22)21-17(19-14)23-16(20-21)18-11-10-13-8-5-3-4-6-9-13/h8,12H,2-7,9-11H2,1H3,(H,18,20).
What are the key properties of 2-[2-(cyclohepten-1-yl)ethylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[2-(cyclohepten-1-yl)ethylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 332.47 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohepten-1-yl)ethylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133477046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).