4-[5-[(7S)-7-amino-7-(hydroxymethyl)-6,8-dihydro-5H-naphthalen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylphenol;sulfane

C20H23N3O3S — CID 163725307

IUPAC4-[5-[(7S)-7-amino-7-(hydroxymethyl)-6,8-dihydro-5H-naphthalen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylphenol;sulfane
SMILESCc1cc(-c2nnc(-c3ccc4c(c3)C[C@](N)(CO)CC4)o2)ccc1O.S
InChIInChI=1S/C20H21N3O3.H2S/c1-12-8-14(4-5-17(12)25)18-22-23-19(26-18)15-3-2-13-6-7-20(21,11-24)10-16(13)9-15;/h2-5,8-9,24-25H,6-7,10-11,21H2,1H3;1H2/t20-;/m0./s1
InChIKeyKVAHUKXHQZVSFY-BDQAORGHSA-N
MW385.49 g/mol
LogP2.71
Rot. Bonds3

About 4-[5-[(7S)-7-amino-7-(hydroxymethyl)-6,8-dihydro-5H-naphthalen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylphenol;sulfane

4-[5-[(7S)-7-amino-7-(hydroxymethyl)-6,8-dihydro-5H-naphthalen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylphenol;sulfane (PubChem CID 163725307) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-[5-[(7S)-7-amino-7-(hydroxymethyl)-6,8-dihydro-5H-naphthalen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylphenol;sulfane.

Molecular Properties

Compound Name4-[5-[(7S)-7-amino-7-(hydroxymethyl)-6,8-dihydro-5H-naphthalen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylphenol;sulfane
PubChem CID163725307
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name4-[5-[(7S)-7-amino-7-(hydroxymethyl)-6,8-dihydro-5H-naphthalen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylphenol;sulfane
SMILESCc1cc(-c2nnc(-c3ccc4c(c3)C[C@](N)(CO)CC4)o2)ccc1O.S
InChIInChI=1S/C20H21N3O3.H2S/c1-12-8-14(4-5-17(12)25)18-22-23-19(26-18)15-3-2-13-6-7-20(21,11-24)10-16(13)9-15;/h2-5,8-9,24-25H,6-7,10-11,21H2,1H3;1H2/t20-;/m0./s1
InChIKeyKVAHUKXHQZVSFY-BDQAORGHSA-N
XLogP2.71
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(7S)-7-amino-7-(hydroxymethyl)-6,8-dihydro-5H-naphthalen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylphenol;sulfane?
The IUPAC name of 4-[5-[(7S)-7-amino-7-(hydroxymethyl)-6,8-dihydro-5H-naphthalen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylphenol;sulfane (CID 163725307) is 4-[5-[(7S)-7-amino-7-(hydroxymethyl)-6,8-dihydro-5H-naphthalen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylphenol;sulfane.
What is the SMILES notation for 4-[5-[(7S)-7-amino-7-(hydroxymethyl)-6,8-dihydro-5H-naphthalen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylphenol;sulfane?
The canonical SMILES for 4-[5-[(7S)-7-amino-7-(hydroxymethyl)-6,8-dihydro-5H-naphthalen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylphenol;sulfane is Cc1cc(-c2nnc(-c3ccc4c(c3)C[C@](N)(CO)CC4)o2)ccc1O.S.
What is the InChIKey of 4-[5-[(7S)-7-amino-7-(hydroxymethyl)-6,8-dihydro-5H-naphthalen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylphenol;sulfane?
The InChIKey is KVAHUKXHQZVSFY-BDQAORGHSA-N. The full InChI is InChI=1S/C20H21N3O3.H2S/c1-12-8-14(4-5-17(12)25)18-22-23-19(26-18)15-3-2-13-6-7-20(21,11-24)10-16(13)9-15;/h2-5,8-9,24-25H,6-7,10-11,21H2,1H3;1H2/t20-;/m0./s1.
What are the key properties of 4-[5-[(7S)-7-amino-7-(hydroxymethyl)-6,8-dihydro-5H-naphthalen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylphenol;sulfane?
4-[5-[(7S)-7-amino-7-(hydroxymethyl)-6,8-dihydro-5H-naphthalen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylphenol;sulfane has a molecular weight of 385.49 g/mol, XLogP of 2.71, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(7S)-7-amino-7-(hydroxymethyl)-6,8-dihydro-5H-naphthalen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylphenol;sulfane is sourced from PubChem (CID 163725307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).