(2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide

C21H26N6O2S — CID 41051130

IUPAC(2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
SMILESCCCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc12
InChIInChI=1S/C21H26N6O2S/c1-6-11-26-18(29)15-9-7-8-10-16(15)27-19(26)24-25-20(27)30-14(4)17(28)23-21(5,12-22)13(2)3/h7-10,13-14H,6,11H2,1-5H3,(H,23,28)/t14-,21-/m1/s1
InChIKeyYYNOKELPFFHMMF-SPLOXXLWSA-N
MW426.55 g/mol
LogP2.99
Rot. Bonds7

About (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide

(2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide (PubChem CID 41051130) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
PubChem CID41051130
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name(2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
SMILESCCCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc12
InChIInChI=1S/C21H26N6O2S/c1-6-11-26-18(29)15-9-7-8-10-16(15)27-19(26)24-25-20(27)30-14(4)17(28)23-21(5,12-22)13(2)3/h7-10,13-14H,6,11H2,1-5H3,(H,23,28)/t14-,21-/m1/s1
InChIKeyYYNOKELPFFHMMF-SPLOXXLWSA-N
XLogP2.99
TPSA105.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide with MolForge

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Related Compounds

N-(2-methylpropyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 46623485
N-(benzylcarbamoyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 46623044
N-tert-butyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 51258689
N-[2-(difluoromethoxy)phenyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 46623514
1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16560393
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 2609434
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 2493212
1-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16511821
1-(2-oxopropylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493344
N-(furan-2-ylmethyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 42981570
(2R)-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 41081261
(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
CID 8674984

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide (CID 41051130) is (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide is CCCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc12.
What is the InChIKey of (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide?
The InChIKey is YYNOKELPFFHMMF-SPLOXXLWSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-6-11-26-18(29)15-9-7-8-10-16(15)27-19(26)24-25-20(27)30-14(4)17(28)23-21(5,12-22)13(2)3/h7-10,13-14H,6,11H2,1-5H3,(H,23,28)/t14-,21-/m1/s1.
What are the key properties of (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide?
(2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide has a molecular weight of 426.55 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide is sourced from PubChem (CID 41051130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).