(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

C25H27N5O3S — CID 51660379

IUPAC(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
SMILESCc1ccc(O[C@H](C)C(=O)Nc2ccccc2SCc2cc(=O)n3c(ncn3C(C)C)n2)cc1
InChIInChI=1S/C25H27N5O3S/c1-16(2)29-15-26-25-27-19(13-23(31)30(25)29)14-34-22-8-6-5-7-21(22)28-24(32)18(4)33-20-11-9-17(3)10-12-20/h5-13,15-16,18H,14H2,1-4H3,(H,28,32)/t18-/m1/s1
InChIKeyJTQVXDLWKJXKAR-GOSISDBHSA-N
MW477.59 g/mol
LogP4.48
Rot. Bonds8

About (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

(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 (PubChem CID 51660379) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51660379
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name(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
SMILESCc1ccc(O[C@H](C)C(=O)Nc2ccccc2SCc2cc(=O)n3c(ncn3C(C)C)n2)cc1
InChIInChI=1S/C25H27N5O3S/c1-16(2)29-15-26-25-27-19(13-23(31)30(25)29)14-34-22-8-6-5-7-21(22)28-24(32)18(4)33-20-11-9-17(3)10-12-20/h5-13,15-16,18H,14H2,1-4H3,(H,28,32)/t18-/m1/s1
InChIKeyJTQVXDLWKJXKAR-GOSISDBHSA-N
XLogP4.48
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-2-phenoxypropanamide
CID 46268455
(2R)-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-2-(4-methylphenoxy)propanamide
CID 51692094
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
N-[4-methyl-3-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]-2-(3-methylphenoxy)propanamide
CID 46268369
2-(4-methylphenoxy)-N-(2-prop-2-enylsulfanylphenyl)propanamide
CID 18196102
(2R)-2-(4-methylphenoxy)-N-[2-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]phenyl]propanamide
CID 1019889
2-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide
CID 46268473
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
(2R)-N-(2-ethylsulfanylphenyl)-2-(4-methoxyphenoxy)propanamide
CID 28568404
3-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide
CID 46268497
N-[2-(hydroxymethyl)phenyl]-2-(4-methylphenoxy)propanamide
CID 60653440
N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]acetamide
CID 20939174

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2SCc2cc(=O)n3c(ncn3C(C)C)n2)cc1.
What is the InChIKey of (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?
The InChIKey is JTQVXDLWKJXKAR-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-16(2)29-15-26-25-27-19(13-23(31)30(25)29)14-34-22-8-6-5-7-21(22)28-24(32)18(4)33-20-11-9-17(3)10-12-20/h5-13,15-16,18H,14H2,1-4H3,(H,28,32)/t18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 477.59 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51660379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).