6-(2-amino-1,3-benzoxazol-7-yl)-3-(azetidin-3-ylsulfanyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide

C17H20N8O3S2 — CID 145214771

IUPAC6-(2-amino-1,3-benzoxazol-7-yl)-3-(azetidin-3-ylsulfanyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide
SMILESNN/N=C(\N)c1c(-c2cccc3nc(N)oc23)ccc(SC2CNC2)c1S(N)(=O)=O
InChIInChI=1S/C17H20N8O3S2/c18-16(24-25-20)13-9(10-2-1-3-11-14(10)28-17(19)23-11)4-5-12(15(13)30(21,26)27)29-8-6-22-7-8/h1-5,8,22,25H,6-7,20H2,(H2,18,24)(H2,19,23)(H2,21,26,27)
InChIKeyNPBASQHTWKLMSM-UHFFFAOYSA-N
MW448.53 g/mol
LogP-0.13
Rot. Bonds6

About 6-(2-amino-1,3-benzoxazol-7-yl)-3-(azetidin-3-ylsulfanyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide

6-(2-amino-1,3-benzoxazol-7-yl)-3-(azetidin-3-ylsulfanyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide (PubChem CID 145214771) has the molecular formula C17H20N8O3S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 6-(2-amino-1,3-benzoxazol-7-yl)-3-(azetidin-3-ylsulfanyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide.

Molecular Properties

Compound Name6-(2-amino-1,3-benzoxazol-7-yl)-3-(azetidin-3-ylsulfanyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide
PubChem CID145214771
Molecular FormulaC17H20N8O3S2
Molecular Weight448.53 g/mol
Exact Mass448.11
IUPAC Name6-(2-amino-1,3-benzoxazol-7-yl)-3-(azetidin-3-ylsulfanyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide
SMILESNN/N=C(\N)c1c(-c2cccc3nc(N)oc23)ccc(SC2CNC2)c1S(N)(=O)=O
InChIInChI=1S/C17H20N8O3S2/c18-16(24-25-20)13-9(10-2-1-3-11-14(10)28-17(19)23-11)4-5-12(15(13)30(21,26)27)29-8-6-22-7-8/h1-5,8,22,25H,6-7,20H2,(H2,18,24)(H2,19,23)(H2,21,26,27)
InChIKeyNPBASQHTWKLMSM-UHFFFAOYSA-N
XLogP-0.13
TPSA200.67 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 5-0.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-1,3-benzoxazol-7-yl)-3-(azetidin-3-ylsulfanyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide?
The IUPAC name of 6-(2-amino-1,3-benzoxazol-7-yl)-3-(azetidin-3-ylsulfanyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide (CID 145214771) is 6-(2-amino-1,3-benzoxazol-7-yl)-3-(azetidin-3-ylsulfanyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide.
What is the SMILES notation for 6-(2-amino-1,3-benzoxazol-7-yl)-3-(azetidin-3-ylsulfanyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide?
The canonical SMILES for 6-(2-amino-1,3-benzoxazol-7-yl)-3-(azetidin-3-ylsulfanyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide is NN/N=C(\N)c1c(-c2cccc3nc(N)oc23)ccc(SC2CNC2)c1S(N)(=O)=O.
What is the InChIKey of 6-(2-amino-1,3-benzoxazol-7-yl)-3-(azetidin-3-ylsulfanyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide?
The InChIKey is NPBASQHTWKLMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O3S2/c18-16(24-25-20)13-9(10-2-1-3-11-14(10)28-17(19)23-11)4-5-12(15(13)30(21,26)27)29-8-6-22-7-8/h1-5,8,22,25H,6-7,20H2,(H2,18,24)(H2,19,23)(H2,21,26,27).
What are the key properties of 6-(2-amino-1,3-benzoxazol-7-yl)-3-(azetidin-3-ylsulfanyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide?
6-(2-amino-1,3-benzoxazol-7-yl)-3-(azetidin-3-ylsulfanyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide has a molecular weight of 448.53 g/mol, XLogP of -0.13, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-1,3-benzoxazol-7-yl)-3-(azetidin-3-ylsulfanyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide is sourced from PubChem (CID 145214771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).