1-naphthalen-2-yloxy-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol

C18H19N3O2S2 — CID 51223216

IUPAC1-naphthalen-2-yloxy-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
SMILESC=CCNc1nnc(SCC(O)COc2ccc3ccccc3c2)s1
InChIInChI=1S/C18H19N3O2S2/c1-2-9-19-17-20-21-18(25-17)24-12-15(22)11-23-16-8-7-13-5-3-4-6-14(13)10-16/h2-8,10,15,22H,1,9,11-12H2,(H,19,20)
InChIKeySJJZILMIZGVNLA-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.82
Rot. Bonds9

About 1-naphthalen-2-yloxy-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol

1-naphthalen-2-yloxy-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol (PubChem CID 51223216) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-naphthalen-2-yloxy-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-naphthalen-2-yloxy-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
PubChem CID51223216
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC Name1-naphthalen-2-yloxy-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
SMILESC=CCNc1nnc(SCC(O)COc2ccc3ccccc3c2)s1
InChIInChI=1S/C18H19N3O2S2/c1-2-9-19-17-20-21-18(25-17)24-12-15(22)11-23-16-8-7-13-5-3-4-6-14(13)10-16/h2-8,10,15,22H,1,9,11-12H2,(H,19,20)
InChIKeySJJZILMIZGVNLA-UHFFFAOYSA-N
XLogP3.82
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
CID 47117509
2-[[5-(2-hydroxy-3-naphthalen-2-yloxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 43018973
(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
CID 41457712
(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methoxyphenoxy)propan-2-ol
CID 30661617
(2S)-1-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
CID 39972630
5-(2-phenoxyethylsulfanyl)-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7797226
1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-phenylphenoxy)propan-2-ol
CID 24574051
5-[2-(3-methylphenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7797206
N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-naphthalen-2-yloxyacetamide
CID 100770760
1-(4-ethoxyphenoxy)-3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
CID 55436720
5-[2-(4-bromophenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7797450
1-(4-ethoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7797236

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-2-yloxy-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?
The IUPAC name of 1-naphthalen-2-yloxy-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol (CID 51223216) is 1-naphthalen-2-yloxy-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol.
What is the SMILES notation for 1-naphthalen-2-yloxy-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?
The canonical SMILES for 1-naphthalen-2-yloxy-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol is C=CCNc1nnc(SCC(O)COc2ccc3ccccc3c2)s1.
What is the InChIKey of 1-naphthalen-2-yloxy-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?
The InChIKey is SJJZILMIZGVNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S2/c1-2-9-19-17-20-21-18(25-17)24-12-15(22)11-23-16-8-7-13-5-3-4-6-14(13)10-16/h2-8,10,15,22H,1,9,11-12H2,(H,19,20).
What are the key properties of 1-naphthalen-2-yloxy-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?
1-naphthalen-2-yloxy-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol has a molecular weight of 373.50 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-2-yloxy-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 51223216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).