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

C22H22ClN5O3S — CID 2493212

IUPAC(2S)-N-(5-chloro-2-methoxyphenyl)-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)Nc3cc(Cl)ccc3OC)nnc12
InChIInChI=1S/C22H22ClN5O3S/c1-4-11-27-20(30)15-7-5-6-8-17(15)28-21(27)25-26-22(28)32-13(2)19(29)24-16-12-14(23)9-10-18(16)31-3/h5-10,12-13H,4,11H2,1-3H3,(H,24,29)/t13-/m0/s1
InChIKeyOXPFLHRPJSVKJX-ZDUSSCGKSA-N
MW471.97 g/mol
LogP4.24
Rot. Bonds7

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

(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide (PubChem CID 2493212) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
PubChem CID2493212
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC Name(2S)-N-(5-chloro-2-methoxyphenyl)-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)Nc3cc(Cl)ccc3OC)nnc12
InChIInChI=1S/C22H22ClN5O3S/c1-4-11-27-20(30)15-7-5-6-8-17(15)28-21(27)25-26-22(28)32-13(2)19(29)24-16-12-14(23)9-10-18(16)31-3/h5-10,12-13H,4,11H2,1-3H3,(H,24,29)/t13-/m0/s1
InChIKeyOXPFLHRPJSVKJX-ZDUSSCGKSA-N
XLogP4.24
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493521
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-(2-methylpropyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 46623485
N-(2-ethoxyphenyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 55441442
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 16517467
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide
CID 7224530
N-(benzylcarbamoyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 46623044
(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
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 16516994
1-[1-(2-chlorophenyl)ethylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4822891
N-(3-chloro-4-cyanophenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 55421564

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide?
The IUPAC name of (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) is (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(5-chloro-2-methoxyphenyl)-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)Nc3cc(Cl)ccc3OC)nnc12.
What is the InChIKey of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide?
The InChIKey is OXPFLHRPJSVKJX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c1-4-11-27-20(30)15-7-5-6-8-17(15)28-21(27)25-26-22(28)32-13(2)19(29)24-16-12-14(23)9-10-18(16)31-3/h5-10,12-13H,4,11H2,1-3H3,(H,24,29)/t13-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide?
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide has a molecular weight of 471.97 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide is sourced from PubChem (CID 2493212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).