3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-3-methylthietane 1,1-dioxide

C15H16ClN5O3S — CID 166484122

IUPAC3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-3-methylthietane 1,1-dioxide
SMILESCC1(Oc2ncc(C(C)(C)N=[N+]=[N-])c3cc(Cl)ncc23)CS(=O)(=O)C1
InChIInChI=1S/C15H16ClN5O3S/c1-14(2,20-21-17)11-6-19-13(10-5-18-12(16)4-9(10)11)24-15(3)7-25(22,23)8-15/h4-6H,7-8H2,1-3H3
InChIKeyNNIYFQQCKJZTPS-UHFFFAOYSA-N
MW381.85 g/mol
LogP3.39
Rot. Bonds4

About 3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-3-methylthietane 1,1-dioxide

3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-3-methylthietane 1,1-dioxide (PubChem CID 166484122) has the molecular formula C15H16ClN5O3S and a molecular weight of 381.85 g/mol. Its IUPAC name is 3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-3-methylthietane 1,1-dioxide.

Molecular Properties

Compound Name3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-3-methylthietane 1,1-dioxide
PubChem CID166484122
Molecular FormulaC15H16ClN5O3S
Molecular Weight381.85 g/mol
Exact Mass381.07
IUPAC Name3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-3-methylthietane 1,1-dioxide
SMILESCC1(Oc2ncc(C(C)(C)N=[N+]=[N-])c3cc(Cl)ncc23)CS(=O)(=O)C1
InChIInChI=1S/C15H16ClN5O3S/c1-14(2,20-21-17)11-6-19-13(10-5-18-12(16)4-9(10)11)24-15(3)7-25(22,23)8-15/h4-6H,7-8H2,1-3H3
InChIKeyNNIYFQQCKJZTPS-UHFFFAOYSA-N
XLogP3.39
TPSA117.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.85
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-3-methylthietane 1,1-dioxide?
The IUPAC name of 3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-3-methylthietane 1,1-dioxide (CID 166484122) is 3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-3-methylthietane 1,1-dioxide.
What is the SMILES notation for 3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-3-methylthietane 1,1-dioxide?
The canonical SMILES for 3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-3-methylthietane 1,1-dioxide is CC1(Oc2ncc(C(C)(C)N=[N+]=[N-])c3cc(Cl)ncc23)CS(=O)(=O)C1.
What is the InChIKey of 3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-3-methylthietane 1,1-dioxide?
The InChIKey is NNIYFQQCKJZTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O3S/c1-14(2,20-21-17)11-6-19-13(10-5-18-12(16)4-9(10)11)24-15(3)7-25(22,23)8-15/h4-6H,7-8H2,1-3H3.
What are the key properties of 3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-3-methylthietane 1,1-dioxide?
3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-3-methylthietane 1,1-dioxide has a molecular weight of 381.85 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-3-methylthietane 1,1-dioxide is sourced from PubChem (CID 166484122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).