4-[6-(2-amino-1,3-benzoxazol-5-yl)-1,3-benzothiazol-2-yl]-3-methylpentan-2-one

C20H19N3O2S — CID 123152781

IUPAC4-[6-(2-amino-1,3-benzoxazol-5-yl)-1,3-benzothiazol-2-yl]-3-methylpentan-2-one
SMILESCC(=O)C(C)C(C)c1nc2ccc(-c3ccc4oc(N)nc4c3)cc2s1
InChIInChI=1S/C20H19N3O2S/c1-10(12(3)24)11(2)19-22-15-6-4-14(9-18(15)26-19)13-5-7-17-16(8-13)23-20(21)25-17/h4-11H,1-3H3,(H2,21,23)
InChIKeyKBQHKGZKNFPCID-UHFFFAOYSA-N
MW365.46 g/mol
LogP5.02
Rot. Bonds4

About 4-[6-(2-amino-1,3-benzoxazol-5-yl)-1,3-benzothiazol-2-yl]-3-methylpentan-2-one

4-[6-(2-amino-1,3-benzoxazol-5-yl)-1,3-benzothiazol-2-yl]-3-methylpentan-2-one (PubChem CID 123152781) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 4-[6-(2-amino-1,3-benzoxazol-5-yl)-1,3-benzothiazol-2-yl]-3-methylpentan-2-one.

Molecular Properties

Compound Name4-[6-(2-amino-1,3-benzoxazol-5-yl)-1,3-benzothiazol-2-yl]-3-methylpentan-2-one
PubChem CID123152781
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name4-[6-(2-amino-1,3-benzoxazol-5-yl)-1,3-benzothiazol-2-yl]-3-methylpentan-2-one
SMILESCC(=O)C(C)C(C)c1nc2ccc(-c3ccc4oc(N)nc4c3)cc2s1
InChIInChI=1S/C20H19N3O2S/c1-10(12(3)24)11(2)19-22-15-6-4-14(9-18(15)26-19)13-5-7-17-16(8-13)23-20(21)25-17/h4-11H,1-3H3,(H2,21,23)
InChIKeyKBQHKGZKNFPCID-UHFFFAOYSA-N
XLogP5.02
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.46
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[6-(2-amino-1,3-benzoxazol-5-yl)-1,3-benzothiazol-2-yl]-3-methylpentan-2-one with MolForge

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Related Compounds

N-[5-(2-amino-1,3-benzoxazol-6-yl)-1,3-benzothiazol-2-yl]acetamide
CID 89212415
3-(2-propan-2-yl-1,3-benzothiazol-6-yl)-1,2-oxazole-5-carboxylic acid
CID 117465769
[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 70798533
5-(1-methylindol-5-yl)-1,3-benzoxazol-2-amine
CID 143969091
2-[[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]amino]-N-hydroxyacetamide
CID 177372231
N-[5-(2-amino-1,3-benzoxazol-5-yl)-2-butanoylphenyl]-N'-methylmethanimidamide
CID 144716923
[1-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]azetidin-3-yl]-pyrrolidin-1-ylmethanone
CID 144716980
5-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine
CID 71037656
1-methyl-3-(2-propan-2-yl-1,3-benzothiazol-6-yl)pyrazol-5-amine
CID 117433998
5-(6-amino-4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 139207772
5-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-1,3-benzoxazol-2-amine
CID 70798379
3-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanoic acid
CID 103499778

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-amino-1,3-benzoxazol-5-yl)-1,3-benzothiazol-2-yl]-3-methylpentan-2-one?
The IUPAC name of 4-[6-(2-amino-1,3-benzoxazol-5-yl)-1,3-benzothiazol-2-yl]-3-methylpentan-2-one (CID 123152781) is 4-[6-(2-amino-1,3-benzoxazol-5-yl)-1,3-benzothiazol-2-yl]-3-methylpentan-2-one.
What is the SMILES notation for 4-[6-(2-amino-1,3-benzoxazol-5-yl)-1,3-benzothiazol-2-yl]-3-methylpentan-2-one?
The canonical SMILES for 4-[6-(2-amino-1,3-benzoxazol-5-yl)-1,3-benzothiazol-2-yl]-3-methylpentan-2-one is CC(=O)C(C)C(C)c1nc2ccc(-c3ccc4oc(N)nc4c3)cc2s1.
What is the InChIKey of 4-[6-(2-amino-1,3-benzoxazol-5-yl)-1,3-benzothiazol-2-yl]-3-methylpentan-2-one?
The InChIKey is KBQHKGZKNFPCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-10(12(3)24)11(2)19-22-15-6-4-14(9-18(15)26-19)13-5-7-17-16(8-13)23-20(21)25-17/h4-11H,1-3H3,(H2,21,23).
What are the key properties of 4-[6-(2-amino-1,3-benzoxazol-5-yl)-1,3-benzothiazol-2-yl]-3-methylpentan-2-one?
4-[6-(2-amino-1,3-benzoxazol-5-yl)-1,3-benzothiazol-2-yl]-3-methylpentan-2-one has a molecular weight of 365.46 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-amino-1,3-benzoxazol-5-yl)-1,3-benzothiazol-2-yl]-3-methylpentan-2-one is sourced from PubChem (CID 123152781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).