N-[[2-(4-chlorophenyl)-7-methylsulfanylquinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C28H30ClN5O2S — CID 98342964

IUPACN-[[2-(4-chlorophenyl)-7-methylsulfanylquinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCSc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)Cn3nc(C)nc3C)c(-c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C28H30ClN5O2S/c1-18-30-19(2)34(32-18)17-27(35)33(16-24-5-4-12-36-24)15-22-13-21-8-11-25(37-3)14-26(21)31-28(22)20-6-9-23(29)10-7-20/h6-11,13-14,24H,4-5,12,15-17H2,1-3H3/t24-/m0/s1
InChIKeyLLCWOYHLGJDFPE-DEOSSOPVSA-N
MW536.10 g/mol
LogP5.69
Rot. Bonds8

About N-[[2-(4-chlorophenyl)-7-methylsulfanylquinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

N-[[2-(4-chlorophenyl)-7-methylsulfanylquinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 98342964) has the molecular formula C28H30ClN5O2S and a molecular weight of 536.10 g/mol. Its IUPAC name is N-[[2-(4-chlorophenyl)-7-methylsulfanylquinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-(4-chlorophenyl)-7-methylsulfanylquinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID98342964
Molecular FormulaC28H30ClN5O2S
Molecular Weight536.10 g/mol
Exact Mass535.18
IUPAC NameN-[[2-(4-chlorophenyl)-7-methylsulfanylquinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCSc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)Cn3nc(C)nc3C)c(-c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C28H30ClN5O2S/c1-18-30-19(2)34(32-18)17-27(35)33(16-24-5-4-12-36-24)15-22-13-21-8-11-25(37-3)14-26(21)31-28(22)20-6-9-23(29)10-7-20/h6-11,13-14,24H,4-5,12,15-17H2,1-3H3/t24-/m0/s1
InChIKeyLLCWOYHLGJDFPE-DEOSSOPVSA-N
XLogP5.69
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.10
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide
CID 45203056
(2S)-N-[[2-(4-chlorophenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl]-N-(2-methoxyethyl)oxolane-2-carboxamide
CID 26327843
N-[[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-7-methylsulfanylquinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 45197514
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-4-ylmethyl)acetamide
CID 125178218
3-(3-methylpyrazol-1-yl)-N-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 118757755
2,5-dimethyl-N-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
CID 45222890
2-cyclopentyl-N-[(7-methoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 42169642
N-ethyl-4-(5-ethyl-2-methylpyrimidin-4-yl)-N-[[(2S)-oxan-2-yl]methyl]benzamide
CID 126427586
N-[(2-methoxyphenyl)methyl]-3-(4-methoxyphenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 55968895
2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40850277
N-[(4-chlorophenyl)methyl]-2-(3,5-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40784128
2-methoxy-N-[(7-methoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 42166967

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chlorophenyl)-7-methylsulfanylquinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of N-[[2-(4-chlorophenyl)-7-methylsulfanylquinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 98342964) is N-[[2-(4-chlorophenyl)-7-methylsulfanylquinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[2-(4-chlorophenyl)-7-methylsulfanylquinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[2-(4-chlorophenyl)-7-methylsulfanylquinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is CSc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)Cn3nc(C)nc3C)c(-c3ccc(Cl)cc3)nc2c1.
What is the InChIKey of N-[[2-(4-chlorophenyl)-7-methylsulfanylquinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is LLCWOYHLGJDFPE-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30ClN5O2S/c1-18-30-19(2)34(32-18)17-27(35)33(16-24-5-4-12-36-24)15-22-13-21-8-11-25(37-3)14-26(21)31-28(22)20-6-9-23(29)10-7-20/h6-11,13-14,24H,4-5,12,15-17H2,1-3H3/t24-/m0/s1.
What are the key properties of N-[[2-(4-chlorophenyl)-7-methylsulfanylquinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
N-[[2-(4-chlorophenyl)-7-methylsulfanylquinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 536.10 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chlorophenyl)-7-methylsulfanylquinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98342964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).