(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C22H24N4O2S — CID 2483809

IUPAC(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1ccc(OCc2nc(S[C@@H](C)C(=O)N3CCCc4ccccc43)n[nH]2)cc1
InChIInChI=1S/C22H24N4O2S/c1-15-9-11-18(12-10-15)28-14-20-23-22(25-24-20)29-16(2)21(27)26-13-5-7-17-6-3-4-8-19(17)26/h3-4,6,8-12,16H,5,7,13-14H2,1-2H3,(H,23,24,25)/t16-/m0/s1
InChIKeyQMVJGPVLTMIANH-INIZCTEOSA-N
MW408.53 g/mol
LogP4.15
Rot. Bonds6

About (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 2483809) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID2483809
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1ccc(OCc2nc(S[C@@H](C)C(=O)N3CCCc4ccccc43)n[nH]2)cc1
InChIInChI=1S/C22H24N4O2S/c1-15-9-11-18(12-10-15)28-14-20-23-22(25-24-20)29-16(2)21(27)26-13-5-7-17-6-3-4-8-19(17)26/h3-4,6,8-12,16H,5,7,13-14H2,1-2H3,(H,23,24,25)/t16-/m0/s1
InChIKeyQMVJGPVLTMIANH-INIZCTEOSA-N
XLogP4.15
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one with MolForge

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Related Compounds

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2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
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CID 29248826
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CID 42414409
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 18158149
ethyl 2-[2-[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
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CID 43028761
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CID 110348963
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CID 23831316

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 2483809) is (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is Cc1ccc(OCc2nc(S[C@@H](C)C(=O)N3CCCc4ccccc43)n[nH]2)cc1.
What is the InChIKey of (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is QMVJGPVLTMIANH-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-15-9-11-18(12-10-15)28-14-20-23-22(25-24-20)29-16(2)21(27)26-13-5-7-17-6-3-4-8-19(17)26/h3-4,6,8-12,16H,5,7,13-14H2,1-2H3,(H,23,24,25)/t16-/m0/s1.
What are the key properties of (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 408.53 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 2483809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).