4-[4-(2-azido-3-phenylmethoxypropoxy)phenyl]thiadiazole

C18H17N5O2S — CID 123292867

IUPAC4-[4-(2-azido-3-phenylmethoxypropoxy)phenyl]thiadiazole
SMILES[N-]=[N+]=NC(COCc1ccccc1)COc1ccc(-c2csnn2)cc1
InChIInChI=1S/C18H17N5O2S/c19-22-20-16(11-24-10-14-4-2-1-3-5-14)12-25-17-8-6-15(7-9-17)18-13-26-23-21-18/h1-9,13,16H,10-12H2
InChIKeyOSRZCTQGVPEMDO-UHFFFAOYSA-N
MW367.43 g/mol
LogP4.48
Rot. Bonds9

About 4-[4-(2-azido-3-phenylmethoxypropoxy)phenyl]thiadiazole

4-[4-(2-azido-3-phenylmethoxypropoxy)phenyl]thiadiazole (PubChem CID 123292867) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-[4-(2-azido-3-phenylmethoxypropoxy)phenyl]thiadiazole.

Molecular Properties

Compound Name4-[4-(2-azido-3-phenylmethoxypropoxy)phenyl]thiadiazole
PubChem CID123292867
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name4-[4-(2-azido-3-phenylmethoxypropoxy)phenyl]thiadiazole
SMILES[N-]=[N+]=NC(COCc1ccccc1)COc1ccc(-c2csnn2)cc1
InChIInChI=1S/C18H17N5O2S/c19-22-20-16(11-24-10-14-4-2-1-3-5-14)12-25-17-8-6-15(7-9-17)18-13-26-23-21-18/h1-9,13,16H,10-12H2
InChIKeyOSRZCTQGVPEMDO-UHFFFAOYSA-N
XLogP4.48
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-azido-3-phenylmethoxypropan-1-ol
CID 10632133
1-(2,3-dihydro-1H-inden-1-ylamino)-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-ol
CID 2811446
2-methyl-4-(4-phenylmethoxyphenyl)-1,3-thiazole
CID 132533720
4-phenyl-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile
CID 137404206
1,3-bis(4-phenylmethoxyphenoxy)propan-2-ol
CID 3030941
2-azido-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoic acid
CID 102495581
4-[[4-(2-hydroxy-3-phenylmethoxypropoxy)phenyl]methoxy]butane-1,3-diol
CID 138539275
5-ethenyl-2-(4-phenylmethoxyphenyl)pyridine
CID 175646915
[(E)-1-[4-(thiadiazol-4-yl)phenoxy]propan-2-ylideneamino]thiourea
CID 6148373
3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid
CID 23113141
2-(4-phenylmethoxyphenyl)quinoxaline
CID 902798
azidomethoxymethylbenzene
CID 11171149

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-azido-3-phenylmethoxypropoxy)phenyl]thiadiazole?
The IUPAC name of 4-[4-(2-azido-3-phenylmethoxypropoxy)phenyl]thiadiazole (CID 123292867) is 4-[4-(2-azido-3-phenylmethoxypropoxy)phenyl]thiadiazole.
What is the SMILES notation for 4-[4-(2-azido-3-phenylmethoxypropoxy)phenyl]thiadiazole?
The canonical SMILES for 4-[4-(2-azido-3-phenylmethoxypropoxy)phenyl]thiadiazole is [N-]=[N+]=NC(COCc1ccccc1)COc1ccc(-c2csnn2)cc1.
What is the InChIKey of 4-[4-(2-azido-3-phenylmethoxypropoxy)phenyl]thiadiazole?
The InChIKey is OSRZCTQGVPEMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c19-22-20-16(11-24-10-14-4-2-1-3-5-14)12-25-17-8-6-15(7-9-17)18-13-26-23-21-18/h1-9,13,16H,10-12H2.
What are the key properties of 4-[4-(2-azido-3-phenylmethoxypropoxy)phenyl]thiadiazole?
4-[4-(2-azido-3-phenylmethoxypropoxy)phenyl]thiadiazole has a molecular weight of 367.43 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-azido-3-phenylmethoxypropoxy)phenyl]thiadiazole is sourced from PubChem (CID 123292867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).