1-(1H-indol-3-yl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C24H31N5O2S — CID 42930898

IUPAC1-(1H-indol-3-yl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCC1CCN(c2nnc(SC(C)C(=O)c3c[nH]c4ccccc34)n2CC2CCCO2)CC1
InChIInChI=1S/C24H31N5O2S/c1-16-9-11-28(12-10-16)23-26-27-24(29(23)15-18-6-5-13-31-18)32-17(2)22(30)20-14-25-21-8-4-3-7-19(20)21/h3-4,7-8,14,16-18,25H,5-6,9-13,15H2,1-2H3
InChIKeyMYBWRJWKACXZTG-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.54
Rot. Bonds7

About 1-(1H-indol-3-yl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

1-(1H-indol-3-yl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 42930898) has the molecular formula C24H31N5O2S and a molecular weight of 453.61 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID42930898
Molecular FormulaC24H31N5O2S
Molecular Weight453.61 g/mol
Exact Mass453.22
IUPAC Name1-(1H-indol-3-yl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCC1CCN(c2nnc(SC(C)C(=O)c3c[nH]c4ccccc34)n2CC2CCCO2)CC1
InChIInChI=1S/C24H31N5O2S/c1-16-9-11-28(12-10-16)23-26-27-24(29(23)15-18-6-5-13-31-18)32-17(2)22(30)20-14-25-21-8-4-3-7-19(20)21/h3-4,7-8,14,16-18,25H,5-6,9-13,15H2,1-2H3
InChIKeyMYBWRJWKACXZTG-UHFFFAOYSA-N
XLogP4.54
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(1H-indol-3-yl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one with MolForge

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Related Compounds

1-(1H-indol-3-yl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 24591605
(2R)-1-(1H-indol-3-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropan-1-one
CID 9452468
1-(4-bromophenyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 17426202
(2R)-2-[[5-(4-methylpiperidin-1-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 42144660
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 24591423
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 42930887
(2R)-1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 27753702
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
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
CID 24591420
N-(3-fluorophenyl)-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 137279547
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 8723559
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

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(1H-indol-3-yl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 42930898) is 1-(1H-indol-3-yl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is CC1CCN(c2nnc(SC(C)C(=O)c3c[nH]c4ccccc34)n2CC2CCCO2)CC1.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is MYBWRJWKACXZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2S/c1-16-9-11-28(12-10-16)23-26-27-24(29(23)15-18-6-5-13-31-18)32-17(2)22(30)20-14-25-21-8-4-3-7-19(20)21/h3-4,7-8,14,16-18,25H,5-6,9-13,15H2,1-2H3.
What are the key properties of 1-(1H-indol-3-yl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
1-(1H-indol-3-yl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 453.61 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 42930898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).