2,1,3-benzoxadiazole-4-thiol;3-chloro-4-morpholin-4-ylaniline

C16H17ClN4O2S — CID 145477512

IUPAC2,1,3-benzoxadiazole-4-thiol;3-chloro-4-morpholin-4-ylaniline
SMILESNc1ccc(N2CCOCC2)c(Cl)c1.Sc1cccc2nonc12
InChIInChI=1S/C10H13ClN2O.C6H4N2OS/c11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13;10-5-3-1-2-4-6(5)8-9-7-4/h1-2,7H,3-6,12H2;1-3,10H
InChIKeyQPFMDIUFVGQISU-UHFFFAOYSA-N
MW364.86 g/mol
LogP3.27
Rot. Bonds1

About 2,1,3-benzoxadiazole-4-thiol;3-chloro-4-morpholin-4-ylaniline

2,1,3-benzoxadiazole-4-thiol;3-chloro-4-morpholin-4-ylaniline (PubChem CID 145477512) has the molecular formula C16H17ClN4O2S and a molecular weight of 364.86 g/mol. Its IUPAC name is 2,1,3-benzoxadiazole-4-thiol;3-chloro-4-morpholin-4-ylaniline.

Molecular Properties

Compound Name2,1,3-benzoxadiazole-4-thiol;3-chloro-4-morpholin-4-ylaniline
PubChem CID145477512
Molecular FormulaC16H17ClN4O2S
Molecular Weight364.86 g/mol
Exact Mass364.08
IUPAC Name2,1,3-benzoxadiazole-4-thiol;3-chloro-4-morpholin-4-ylaniline
SMILESNc1ccc(N2CCOCC2)c(Cl)c1.Sc1cccc2nonc12
InChIInChI=1S/C10H13ClN2O.C6H4N2OS/c11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13;10-5-3-1-2-4-6(5)8-9-7-4/h1-2,7H,3-6,12H2;1-3,10H
InChIKeyQPFMDIUFVGQISU-UHFFFAOYSA-N
XLogP3.27
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.86
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzoxadiazole-4-thiol;3-chloro-4-morpholin-4-ylaniline?
The IUPAC name of 2,1,3-benzoxadiazole-4-thiol;3-chloro-4-morpholin-4-ylaniline (CID 145477512) is 2,1,3-benzoxadiazole-4-thiol;3-chloro-4-morpholin-4-ylaniline.
What is the SMILES notation for 2,1,3-benzoxadiazole-4-thiol;3-chloro-4-morpholin-4-ylaniline?
The canonical SMILES for 2,1,3-benzoxadiazole-4-thiol;3-chloro-4-morpholin-4-ylaniline is Nc1ccc(N2CCOCC2)c(Cl)c1.Sc1cccc2nonc12.
What is the InChIKey of 2,1,3-benzoxadiazole-4-thiol;3-chloro-4-morpholin-4-ylaniline?
The InChIKey is QPFMDIUFVGQISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O.C6H4N2OS/c11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13;10-5-3-1-2-4-6(5)8-9-7-4/h1-2,7H,3-6,12H2;1-3,10H.
What are the key properties of 2,1,3-benzoxadiazole-4-thiol;3-chloro-4-morpholin-4-ylaniline?
2,1,3-benzoxadiazole-4-thiol;3-chloro-4-morpholin-4-ylaniline has a molecular weight of 364.86 g/mol, XLogP of 3.27, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzoxadiazole-4-thiol;3-chloro-4-morpholin-4-ylaniline is sourced from PubChem (CID 145477512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).