4-bromo-N-[2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]ethyl]benzamide

C17H18BrN5O2S — CID 133270188

IUPAC4-bromo-N-[2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]ethyl]benzamide
SMILESCCCc1cc(=O)n2nc(NCCNC(=O)c3ccc(Br)cc3)sc2n1
InChIInChI=1S/C17H18BrN5O2S/c1-2-3-13-10-14(24)23-17(21-13)26-16(22-23)20-9-8-19-15(25)11-4-6-12(18)7-5-11/h4-7,10H,2-3,8-9H2,1H3,(H,19,25)(H,20,22)
InChIKeySNSWLNMNEJEWTM-UHFFFAOYSA-N
MW436.34 g/mol
LogP2.71
Rot. Bonds7

About 4-bromo-N-[2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]ethyl]benzamide

4-bromo-N-[2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]ethyl]benzamide (PubChem CID 133270188) has the molecular formula C17H18BrN5O2S and a molecular weight of 436.34 g/mol. Its IUPAC name is 4-bromo-N-[2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]ethyl]benzamide
PubChem CID133270188
Molecular FormulaC17H18BrN5O2S
Molecular Weight436.34 g/mol
Exact Mass435.04
IUPAC Name4-bromo-N-[2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]ethyl]benzamide
SMILESCCCc1cc(=O)n2nc(NCCNC(=O)c3ccc(Br)cc3)sc2n1
InChIInChI=1S/C17H18BrN5O2S/c1-2-3-13-10-14(24)23-17(21-13)26-16(22-23)20-9-8-19-15(25)11-4-6-12(18)7-5-11/h4-7,10H,2-3,8-9H2,1H3,(H,19,25)(H,20,22)
InChIKeySNSWLNMNEJEWTM-UHFFFAOYSA-N
XLogP2.71
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-(cyclopropylmethoxy)ethylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 86900434
2-(2-phenylbutylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 87013187
2-[2-(cyclohepten-1-yl)ethylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133477046
(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-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 86901810
2-(5,5-dimethylhexan-2-ylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133311775
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133444995
2-(dicyclopropylmethylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133333789
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-[(4-ethyl-1,3-thiazol-2-yl)amino]ethyl]-4-methylbenzamide
CID 62961907
4-bromo-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]benzamide
CID 122325605

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]ethyl]benzamide (CID 133270188) is 4-bromo-N-[2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]ethyl]benzamide is CCCc1cc(=O)n2nc(NCCNC(=O)c3ccc(Br)cc3)sc2n1.
What is the InChIKey of 4-bromo-N-[2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]ethyl]benzamide?
The InChIKey is SNSWLNMNEJEWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O2S/c1-2-3-13-10-14(24)23-17(21-13)26-16(22-23)20-9-8-19-15(25)11-4-6-12(18)7-5-11/h4-7,10H,2-3,8-9H2,1H3,(H,19,25)(H,20,22).
What are the key properties of 4-bromo-N-[2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]ethyl]benzamide?
4-bromo-N-[2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]ethyl]benzamide has a molecular weight of 436.34 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]ethyl]benzamide is sourced from PubChem (CID 133270188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).