1-[(2S)-2-methylpiperidin-1-yl]-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

C21H26N4OS — CID 1173180

IUPAC1-[(2S)-2-methylpiperidin-1-yl]-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
SMILESCc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)N3CCCC[C@@H]3C)n12
InChIInChI=1S/C21H26N4OS/c1-13-8-9-14(2)19-17(13)11-15(3)20-22-23-21(25(19)20)27-12-18(26)24-10-6-5-7-16(24)4/h8-9,11,16H,5-7,10,12H2,1-4H3/t16-/m0/s1
InChIKeyRJICMSGNLLRVHM-INIZCTEOSA-N
MW382.53 g/mol
LogP4.30
Rot. Bonds3

About 1-[(2S)-2-methylpiperidin-1-yl]-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

1-[(2S)-2-methylpiperidin-1-yl]-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (PubChem CID 1173180) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-[(2S)-2-methylpiperidin-1-yl]-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-methylpiperidin-1-yl]-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
PubChem CID1173180
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name1-[(2S)-2-methylpiperidin-1-yl]-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
SMILESCc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)N3CCCC[C@@H]3C)n12
InChIInChI=1S/C21H26N4OS/c1-13-8-9-14(2)19-17(13)11-15(3)20-22-23-21(25(19)20)27-12-18(26)24-10-6-5-7-16(24)4/h8-9,11,16H,5-7,10,12H2,1-4H3/t16-/m0/s1
InChIKeyRJICMSGNLLRVHM-INIZCTEOSA-N
XLogP4.30
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-methylpiperidin-1-yl]-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone with MolForge

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Related Compounds

1-(2-methylpiperidin-1-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 3189385
1-[(2S)-2-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2699902
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2125154
propan-2-yl 2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate
CID 859529
2-(2,5-dimethylphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 112786259
1-(2-methylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3152924
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 9141722
4-benzyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 3227880
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 1374035
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 1374037
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7989507
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 31571993

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methylpiperidin-1-yl]-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(2S)-2-methylpiperidin-1-yl]-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (CID 1173180) is 1-[(2S)-2-methylpiperidin-1-yl]-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(2S)-2-methylpiperidin-1-yl]-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(2S)-2-methylpiperidin-1-yl]-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is Cc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)N3CCCC[C@@H]3C)n12.
What is the InChIKey of 1-[(2S)-2-methylpiperidin-1-yl]-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The InChIKey is RJICMSGNLLRVHM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-13-8-9-14(2)19-17(13)11-15(3)20-22-23-21(25(19)20)27-12-18(26)24-10-6-5-7-16(24)4/h8-9,11,16H,5-7,10,12H2,1-4H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-methylpiperidin-1-yl]-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
1-[(2S)-2-methylpiperidin-1-yl]-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone has a molecular weight of 382.53 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methylpiperidin-1-yl]-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is sourced from PubChem (CID 1173180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).