N-[3-[3-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide

C22H23N5O2S — CID 46574390

IUPACN-[3-[3-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SCC(=O)N2c3ccccc3CCC2C)c1
InChIInChI=1S/C22H23N5O2S/c1-15-10-11-17-6-3-4-9-20(17)27(15)21(29)13-30-22-25-23-14-26(22)19-8-5-7-18(12-19)24-16(2)28/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,24,28)
InChIKeyPBUNGJQOBNFDDF-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.69
Rot. Bonds5

About N-[3-[3-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide

N-[3-[3-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide (PubChem CID 46574390) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is N-[3-[3-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
PubChem CID46574390
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC NameN-[3-[3-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SCC(=O)N2c3ccccc3CCC2C)c1
InChIInChI=1S/C22H23N5O2S/c1-15-10-11-17-6-3-4-9-20(17)27(15)21(29)13-30-22-25-23-14-26(22)19-8-5-7-18(12-19)24-16(2)28/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,24,28)
InChIKeyPBUNGJQOBNFDDF-UHFFFAOYSA-N
XLogP3.69
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 134003601
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42944829
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 34217592
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 55569442
N-[3-[3-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 46574303
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2335734
N-[3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 99191690
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42123563
N-[3-[3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 134003618
2-[[2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 55567796
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CID 24653118
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 40583383

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide (CID 46574390) is N-[3-[3-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2cnnc2SCC(=O)N2c3ccccc3CCC2C)c1.
What is the InChIKey of N-[3-[3-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The InChIKey is PBUNGJQOBNFDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-15-10-11-17-6-3-4-9-20(17)27(15)21(29)13-30-22-25-23-14-26(22)19-8-5-7-18(12-19)24-16(2)28/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,24,28).
What are the key properties of N-[3-[3-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide?
N-[3-[3-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide has a molecular weight of 421.53 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 46574390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).