2-ethoxy-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide

C24H25N5O3S — CID 46268548

IUPAC2-ethoxy-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
SMILESCCOc1ccccc1C(=O)Nc1ccc(SCc2cc(=O)n3c(ncn3C(C)C)n2)cc1
InChIInChI=1S/C24H25N5O3S/c1-4-32-21-8-6-5-7-20(21)23(31)26-17-9-11-19(12-10-17)33-14-18-13-22(30)29-24(27-18)25-15-28(29)16(2)3/h5-13,15-16H,4,14H2,1-3H3,(H,26,31)
InChIKeyGBMPDFMKDRIPTD-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.42
Rot. Bonds8

About 2-ethoxy-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide

2-ethoxy-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide (PubChem CID 46268548) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-ethoxy-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
PubChem CID46268548
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Name2-ethoxy-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
SMILESCCOc1ccccc1C(=O)Nc1ccc(SCc2cc(=O)n3c(ncn3C(C)C)n2)cc1
InChIInChI=1S/C24H25N5O3S/c1-4-32-21-8-6-5-7-20(21)23(31)26-17-9-11-19(12-10-17)33-14-18-13-22(30)29-24(27-18)25-15-28(29)16(2)3/h5-13,15-16H,4,14H2,1-3H3,(H,26,31)
InChIKeyGBMPDFMKDRIPTD-UHFFFAOYSA-N
XLogP4.42
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-ethoxy-N-[2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46268426
4-bromo-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46268543
1-(3-chloro-4-fluorophenyl)-3-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea
CID 46269178
2-methyl-N-[4-methyl-3-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
CID 46268349
1-(4-methylphenyl)-3-[2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]urea
CID 50750433
2-ethoxy-N-[4-[(2-ethoxybenzoyl)amino]phenyl]benzamide
CID 1011206
N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-ethoxybenzamide
CID 46390416
(2R)-2-(4-methylphenoxy)-N-[2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]propanamide
CID 51660379
N-(4-butan-2-ylphenyl)-2-ethoxybenzamide
CID 2852282
2-ethoxy-N-[4-(propanoylamino)phenyl]benzamide
CID 17204882
2-ethoxy-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide
CID 46379996
3-bromo-N-[4-methyl-3-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
CID 46268348

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide?
The IUPAC name of 2-ethoxy-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide (CID 46268548) is 2-ethoxy-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide?
The canonical SMILES for 2-ethoxy-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide is CCOc1ccccc1C(=O)Nc1ccc(SCc2cc(=O)n3c(ncn3C(C)C)n2)cc1.
What is the InChIKey of 2-ethoxy-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide?
The InChIKey is GBMPDFMKDRIPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-4-32-21-8-6-5-7-20(21)23(31)26-17-9-11-19(12-10-17)33-14-18-13-22(30)29-24(27-18)25-15-28(29)16(2)3/h5-13,15-16H,4,14H2,1-3H3,(H,26,31).
What are the key properties of 2-ethoxy-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide?
2-ethoxy-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide has a molecular weight of 463.56 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide is sourced from PubChem (CID 46268548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).