3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline

C23H29N5OS — CID 124883391

IUPAC3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
SMILESCC1CCN(c2nnc(SCc3cnc4ccccc4c3)n2C[C@@H]2CCCO2)CC1
InChIInChI=1S/C23H29N5OS/c1-17-8-10-27(11-9-17)22-25-26-23(28(22)15-20-6-4-12-29-20)30-16-18-13-19-5-2-3-7-21(19)24-14-18/h2-3,5,7,13-14,17,20H,4,6,8-12,15-16H2,1H3/t20-/m0/s1
InChIKeyMEQDNIJKWRPGSQ-FQEVSTJZSA-N
MW423.59 g/mol
LogP4.53
Rot. Bonds6

About 3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline

3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline (PubChem CID 124883391) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is 3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline.

Molecular Properties

Compound Name3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
PubChem CID124883391
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC Name3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
SMILESCC1CCN(c2nnc(SCc3cnc4ccccc4c3)n2C[C@@H]2CCCO2)CC1
InChIInChI=1S/C23H29N5OS/c1-17-8-10-27(11-9-17)22-25-26-23(28(22)15-20-6-4-12-29-20)30-16-18-13-19-5-2-3-7-21(19)24-14-18/h2-3,5,7,13-14,17,20H,4,6,8-12,15-16H2,1H3/t20-/m0/s1
InChIKeyMEQDNIJKWRPGSQ-FQEVSTJZSA-N
XLogP4.53
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline with MolForge

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Related Compounds

4-methyl-1-[4-(oxolan-2-ylmethyl)-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
CID 60541315
5-methyl-3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 51929647
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 42930887
3-(4-chlorophenyl)-5-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24613525
2-(3-fluorophenyl)-4-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 46593982
7-chloro-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 55496964
4-methyl-1-[5-(2-methylprop-2-enylsulfanyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine
CID 94579907
2-(4-methoxyphenyl)-4-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 46545042
3-[2-(oxolan-2-yl)ethylsulfanylmethyl]quinoline
CID 142246183
N-methyl-N-[(2-methylphenyl)methyl]-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24591414
1-(5-fluoro-2-methoxyphenyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46509645
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 46693936

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The IUPAC name of 3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline (CID 124883391) is 3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline.
What is the SMILES notation for 3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The canonical SMILES for 3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline is CC1CCN(c2nnc(SCc3cnc4ccccc4c3)n2C[C@@H]2CCCO2)CC1.
What is the InChIKey of 3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The InChIKey is MEQDNIJKWRPGSQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-17-8-10-27(11-9-17)22-25-26-23(28(22)15-20-6-4-12-29-20)30-16-18-13-19-5-2-3-7-21(19)24-14-18/h2-3,5,7,13-14,17,20H,4,6,8-12,15-16H2,1H3/t20-/m0/s1.
What are the key properties of 3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline has a molecular weight of 423.59 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline is sourced from PubChem (CID 124883391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).