[5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine

C9H8Cl2N4OS — CID 102630102

IUPAC[5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
SMILESNCc1nnc(SCc2cnc(Cl)cc2Cl)o1
InChIInChI=1S/C9H8Cl2N4OS/c10-6-1-7(11)13-3-5(6)4-17-9-15-14-8(2-12)16-9/h1,3H,2,4,12H2
InChIKeyUEYFKNKOGOZYAG-UHFFFAOYSA-N
MW291.16 g/mol
LogP2.52
Rot. Bonds4

About [5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine

[5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine (PubChem CID 102630102) has the molecular formula C9H8Cl2N4OS and a molecular weight of 291.16 g/mol. Its IUPAC name is [5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
PubChem CID102630102
Molecular FormulaC9H8Cl2N4OS
Molecular Weight291.16 g/mol
Exact Mass289.98
IUPAC Name[5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
SMILESNCc1nnc(SCc2cnc(Cl)cc2Cl)o1
InChIInChI=1S/C9H8Cl2N4OS/c10-6-1-7(11)13-3-5(6)4-17-9-15-14-8(2-12)16-9/h1,3H,2,4,12H2
InChIKeyUEYFKNKOGOZYAG-UHFFFAOYSA-N
XLogP2.52
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.16
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[5-[(3-chloro-4-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102629974
[5-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102630335
[5-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102630416
[5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 116519566
[4-cyclopropyl-5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 116519568
[5-(1,2,4-oxadiazol-5-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 102630195
[5-[(3,5-difluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102629854
[5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102629754
4-chloro-2-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]aniline
CID 116519589
2,4-dichloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine
CID 116519604
4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-fluoroaniline
CID 116519558
[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102629781

Frequently Asked Questions

What is the IUPAC name of [5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
The IUPAC name of [5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine (CID 102630102) is [5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine.
What is the SMILES notation for [5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
The canonical SMILES for [5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine is NCc1nnc(SCc2cnc(Cl)cc2Cl)o1.
What is the InChIKey of [5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
The InChIKey is UEYFKNKOGOZYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N4OS/c10-6-1-7(11)13-3-5(6)4-17-9-15-14-8(2-12)16-9/h1,3H,2,4,12H2.
What are the key properties of [5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
[5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine has a molecular weight of 291.16 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine is sourced from PubChem (CID 102630102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).