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

C16H16BrN5O3S — CID 133295582

IUPAC2-bromo-5-methoxy-N-[3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]benzamide
SMILESCOc1ccc(Br)c(C(=O)NCCCNc2nn3c(=O)ccnc3s2)c1
InChIInChI=1S/C16H16BrN5O3S/c1-25-10-3-4-12(17)11(9-10)14(24)18-6-2-7-19-15-21-22-13(23)5-8-20-16(22)26-15/h3-5,8-9H,2,6-7H2,1H3,(H,18,24)(H,19,21)
InChIKeyZEWYPYFGAVKIAZ-UHFFFAOYSA-N
MW438.31 g/mol
LogP2.15
Rot. Bonds7

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

2-bromo-5-methoxy-N-[3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]benzamide (PubChem CID 133295582) has the molecular formula C16H16BrN5O3S and a molecular weight of 438.31 g/mol. Its IUPAC name is 2-bromo-5-methoxy-N-[3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]benzamide.

Molecular Properties

Compound Name2-bromo-5-methoxy-N-[3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]benzamide
PubChem CID133295582
Molecular FormulaC16H16BrN5O3S
Molecular Weight438.31 g/mol
Exact Mass437.02
IUPAC Name2-bromo-5-methoxy-N-[3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]benzamide
SMILESCOc1ccc(Br)c(C(=O)NCCCNc2nn3c(=O)ccnc3s2)c1
InChIInChI=1S/C16H16BrN5O3S/c1-25-10-3-4-12(17)11(9-10)14(24)18-6-2-7-19-15-21-22-13(23)5-8-20-16(22)26-15/h3-5,8-9H,2,6-7H2,1H3,(H,18,24)(H,19,21)
InChIKeyZEWYPYFGAVKIAZ-UHFFFAOYSA-N
XLogP2.15
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-methoxy-N-[3-(methylamino)propyl]benzamide
CID 43600621
2-bromo-5-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride
CID 119429716
2-bromo-N-(4-chlorobutyl)-5-methoxybenzamide
CID 106845438
2-(2-hydroxyethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 131160530
2-bromo-N-(6-bromohexyl)-5-methoxybenzamide
CID 107847455
3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid
CID 24706938
2-bromo-N-[3-[(3-cyano-2-pyridinyl)amino]propyl]-5-methoxybenzamide
CID 133295594
2-bromo-5-methoxy-N-[3-(1H-pyrazol-5-ylmethylamino)propyl]benzamide
CID 119127821
2-bromo-N-(3-cyclopropylpropyl)-5-methoxybenzamide
CID 113238439
2-bromo-5-methoxy-N-(5,5,5-trifluoropentyl)benzamide
CID 115491577
2-bromo-N-(4-chloropentyl)-5-methoxybenzamide
CID 114147401
2-bromo-N-hex-5-ynyl-5-methoxybenzamide
CID 113256097

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methoxy-N-[3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]benzamide?
The IUPAC name of 2-bromo-5-methoxy-N-[3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]benzamide (CID 133295582) is 2-bromo-5-methoxy-N-[3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]benzamide.
What is the SMILES notation for 2-bromo-5-methoxy-N-[3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]benzamide?
The canonical SMILES for 2-bromo-5-methoxy-N-[3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]benzamide is COc1ccc(Br)c(C(=O)NCCCNc2nn3c(=O)ccnc3s2)c1.
What is the InChIKey of 2-bromo-5-methoxy-N-[3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]benzamide?
The InChIKey is ZEWYPYFGAVKIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O3S/c1-25-10-3-4-12(17)11(9-10)14(24)18-6-2-7-19-15-21-22-13(23)5-8-20-16(22)26-15/h3-5,8-9H,2,6-7H2,1H3,(H,18,24)(H,19,21).
What are the key properties of 2-bromo-5-methoxy-N-[3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]benzamide?
2-bromo-5-methoxy-N-[3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]benzamide has a molecular weight of 438.31 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methoxy-N-[3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]benzamide is sourced from PubChem (CID 133295582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).