(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide

C22H22N6O3S — CID 125430929

IUPAC(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide
SMILESCSCC[C@@H](C(=O)Nc1ccc(Cn2cncn2)cc1)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C22H22N6O3S/c1-32-11-10-19(28-21(30)17-4-2-3-5-18(17)26-22(28)31)20(29)25-16-8-6-15(7-9-16)12-27-14-23-13-24-27/h2-9,13-14,19H,10-12H2,1H3,(H,25,29)(H,26,31)/t19-/m0/s1
InChIKeyKDBSZZVJNNVFMF-IBGZPJMESA-N
MW450.52 g/mol
LogP2.26
Rot. Bonds8

About (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide

(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide (PubChem CID 125430929) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide
PubChem CID125430929
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide
SMILESCSCC[C@@H](C(=O)Nc1ccc(Cn2cncn2)cc1)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C22H22N6O3S/c1-32-11-10-19(28-21(30)17-4-2-3-5-18(17)26-22(28)31)20(29)25-16-8-6-15(7-9-16)12-27-14-23-13-24-27/h2-9,13-14,19H,10-12H2,1H3,(H,25,29)(H,26,31)/t19-/m0/s1
InChIKeyKDBSZZVJNNVFMF-IBGZPJMESA-N
XLogP2.26
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)butanamide
CID 125433891
(2S)-2-amino-4-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
CID 119838437
2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 4836744
(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
CID 71964724
N-(4-acetamidophenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 4910445
2-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride
CID 119843461
3-(ethylamino)-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 62851988
3-methyl-2-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
CID 78858162
(2R)-2-[[(2S,3S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 95373821
N-(4-acetylphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 4911728
1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid
CID 162974931
(2S)-2-(4-fluorophenoxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 36518284

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide?
The IUPAC name of (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide (CID 125430929) is (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide?
The canonical SMILES for (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide is CSCC[C@@H](C(=O)Nc1ccc(Cn2cncn2)cc1)n1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide?
The InChIKey is KDBSZZVJNNVFMF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-32-11-10-19(28-21(30)17-4-2-3-5-18(17)26-22(28)31)20(29)25-16-8-6-15(7-9-16)12-27-14-23-13-24-27/h2-9,13-14,19H,10-12H2,1H3,(H,25,29)(H,26,31)/t19-/m0/s1.
What are the key properties of (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide?
(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide has a molecular weight of 450.52 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide is sourced from PubChem (CID 125430929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).