(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

C24H25N5O3S2 — CID 2565053

IUPAC(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCc1cc2nnc(S[C@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2c2ccccc12
InChIInChI=1S/C24H25N5O3S2/c1-16-15-22-26-27-24(29(22)21-8-4-3-7-20(16)21)33-17(2)23(30)25-18-9-11-19(12-10-18)34(31,32)28-13-5-6-14-28/h3-4,7-12,15,17H,5-6,13-14H2,1-2H3,(H,25,30)/t17-/m1/s1
InChIKeyLSSZNEWMRGJCMW-QGZVFWFLSA-N
MW495.63 g/mol
LogP4.09
Rot. Bonds6

About (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 2565053) has the molecular formula C24H25N5O3S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID2565053
Molecular FormulaC24H25N5O3S2
Molecular Weight495.63 g/mol
Exact Mass495.14
IUPAC Name(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCc1cc2nnc(S[C@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2c2ccccc12
InChIInChI=1S/C24H25N5O3S2/c1-16-15-22-26-27-24(29(22)21-8-4-3-7-20(16)21)33-17(2)23(30)25-18-9-11-19(12-10-18)34(31,32)28-13-5-6-14-28/h3-4,7-12,15,17H,5-6,13-14H2,1-2H3,(H,25,30)/t17-/m1/s1
InChIKeyLSSZNEWMRGJCMW-QGZVFWFLSA-N
XLogP4.09
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 4205219
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 46304077
(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 2078517
(2S)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 2078516
(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2390189
N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46304363
2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 42975704
N-ethyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 18199075
methyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate
CID 3168542
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(2-methylpropylsulfamoyl)phenyl]propanamide
CID 46304079
N-(5-chloro-2-pyridinyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 4793199
2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 46303826

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 2565053) is (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is Cc1cc2nnc(S[C@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2c2ccccc12.
What is the InChIKey of (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is LSSZNEWMRGJCMW-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H25N5O3S2/c1-16-15-22-26-27-24(29(22)21-8-4-3-7-20(16)21)33-17(2)23(30)25-18-9-11-19(12-10-18)34(31,32)28-13-5-6-14-28/h3-4,7-12,15,17H,5-6,13-14H2,1-2H3,(H,25,30)/t17-/m1/s1.
What are the key properties of (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 495.63 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 2565053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).