N-(1,3-benzothiazol-6-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine

C13H15N5OS — CID 107806819

IUPACN-(1,3-benzothiazol-6-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
SMILESCC(C)NCc1nnc(Nc2ccc3ncsc3c2)o1
InChIInChI=1S/C13H15N5OS/c1-8(2)14-6-12-17-18-13(19-12)16-9-3-4-10-11(5-9)20-7-15-10/h3-5,7-8,14H,6H2,1-2H3,(H,16,18)
InChIKeyFBZSHYXTUNMRPB-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.92
Rot. Bonds5

About N-(1,3-benzothiazol-6-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine

N-(1,3-benzothiazol-6-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 107806819) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
PubChem CID107806819
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC NameN-(1,3-benzothiazol-6-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
SMILESCC(C)NCc1nnc(Nc2ccc3ncsc3c2)o1
InChIInChI=1S/C13H15N5OS/c1-8(2)14-6-12-17-18-13(19-12)16-9-3-4-10-11(5-9)20-7-15-10/h3-5,7-8,14H,6H2,1-2H3,(H,16,18)
InChIKeyFBZSHYXTUNMRPB-UHFFFAOYSA-N
XLogP2.92
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(1,3-benzothiazol-6-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine (CID 107806819) is N-(1,3-benzothiazol-6-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(1,3-benzothiazol-6-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(1,3-benzothiazol-6-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine is CC(C)NCc1nnc(Nc2ccc3ncsc3c2)o1.
What is the InChIKey of N-(1,3-benzothiazol-6-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is FBZSHYXTUNMRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c1-8(2)14-6-12-17-18-13(19-12)16-9-3-4-10-11(5-9)20-7-15-10/h3-5,7-8,14H,6H2,1-2H3,(H,16,18).
What are the key properties of N-(1,3-benzothiazol-6-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine?
N-(1,3-benzothiazol-6-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 289.36 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-6-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 107806819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).