(1S)-N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine

C17H19N3O3S — CID 95899787

IUPAC(1S)-N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
SMILESC#CCN(Cc1nc(CS(C)(=O)=O)no1)[C@H]1CCc2ccccc21
InChIInChI=1S/C17H19N3O3S/c1-3-10-20(15-9-8-13-6-4-5-7-14(13)15)11-17-18-16(19-23-17)12-24(2,21)22/h1,4-7,15H,8-12H2,2H3/t15-/m0/s1
InChIKeyMDNFBGHQBRWEKJ-HNNXBMFYSA-N
MW345.42 g/mol
LogP1.74
Rot. Bonds6

About (1S)-N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine

(1S)-N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine (PubChem CID 95899787) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is (1S)-N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name(1S)-N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
PubChem CID95899787
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name(1S)-N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
SMILESC#CCN(Cc1nc(CS(C)(=O)=O)no1)[C@H]1CCc2ccccc21
InChIInChI=1S/C17H19N3O3S/c1-3-10-20(15-9-8-13-6-4-5-7-14(13)15)11-17-18-16(19-23-17)12-24(2,21)22/h1,4-7,15H,8-12H2,2H3/t15-/m0/s1
InChIKeyMDNFBGHQBRWEKJ-HNNXBMFYSA-N
XLogP1.74
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of (1S)-N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine (CID 95899787) is (1S)-N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for (1S)-N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for (1S)-N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine is C#CCN(Cc1nc(CS(C)(=O)=O)no1)[C@H]1CCc2ccccc21.
What is the InChIKey of (1S)-N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The InChIKey is MDNFBGHQBRWEKJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-3-10-20(15-9-8-13-6-4-5-7-14(13)15)11-17-18-16(19-23-17)12-24(2,21)22/h1,4-7,15H,8-12H2,2H3/t15-/m0/s1.
What are the key properties of (1S)-N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
(1S)-N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine has a molecular weight of 345.42 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 95899787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).