2-methoxy-N-[4-[(5-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide

C25H26N4O4S — CID 46258437

IUPAC2-methoxy-N-[4-[(5-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide
SMILESCCC(CC)c1nn2c(=O)cc(COc3ccc(NC(=O)c4ccccc4OC)cc3)nc2s1
InChIInChI=1S/C25H26N4O4S/c1-4-16(5-2)24-28-29-22(30)14-18(27-25(29)34-24)15-33-19-12-10-17(11-13-19)26-23(31)20-8-6-7-9-21(20)32-3/h6-14,16H,4-5,15H2,1-3H3,(H,26,31)
InChIKeyINVPADPUZFZYHV-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.89
Rot. Bonds9

About 2-methoxy-N-[4-[(5-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide

2-methoxy-N-[4-[(5-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide (PubChem CID 46258437) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-methoxy-N-[4-[(5-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[4-[(5-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide
PubChem CID46258437
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name2-methoxy-N-[4-[(5-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide
SMILESCCC(CC)c1nn2c(=O)cc(COc3ccc(NC(=O)c4ccccc4OC)cc3)nc2s1
InChIInChI=1S/C25H26N4O4S/c1-4-16(5-2)24-28-29-22(30)14-18(27-25(29)34-24)15-33-19-12-10-17(11-13-19)26-23(31)20-8-6-7-9-21(20)32-3/h6-14,16H,4-5,15H2,1-3H3,(H,26,31)
InChIKeyINVPADPUZFZYHV-UHFFFAOYSA-N
XLogP4.89
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-N-[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide
CID 46258363
2-fluoro-N-[3-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide
CID 46258330
N-[4-[(2S)-2-hydroxybutoxy]phenyl]-2-methoxybenzamide
CID 119051375
2-ethoxy-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
CID 50764193
4-chloro-N-[4-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]benzamide
CID 46258390
5-[[4-[(2-methoxybenzoyl)amino]phenoxy]methyl]-N-propan-2-yl-1,2-oxazole-3-carboxamide
CID 53110260
N-[4-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]acetamide
CID 20874313
N-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-2-methoxybenzamide
CID 9318169
N-[4-(4-ethoxyphenoxy)phenyl]-2-methoxybenzamide
CID 7925290
N-[3-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-chlorobenzamide
CID 46258407
(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-ethoxybenzoyl)amino]benzoate
CID 46343277
2-ethoxy-N-(4-methoxyphenyl)benzamide
CID 5019237

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[4-[(5-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide?
The IUPAC name of 2-methoxy-N-[4-[(5-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide (CID 46258437) is 2-methoxy-N-[4-[(5-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[4-[(5-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide?
The canonical SMILES for 2-methoxy-N-[4-[(5-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide is CCC(CC)c1nn2c(=O)cc(COc3ccc(NC(=O)c4ccccc4OC)cc3)nc2s1.
What is the InChIKey of 2-methoxy-N-[4-[(5-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide?
The InChIKey is INVPADPUZFZYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-4-16(5-2)24-28-29-22(30)14-18(27-25(29)34-24)15-33-19-12-10-17(11-13-19)26-23(31)20-8-6-7-9-21(20)32-3/h6-14,16H,4-5,15H2,1-3H3,(H,26,31).
What are the key properties of 2-methoxy-N-[4-[(5-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide?
2-methoxy-N-[4-[(5-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide has a molecular weight of 478.57 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[4-[(5-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide is sourced from PubChem (CID 46258437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).