6-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-1-methylazepan-2-one

C16H21N3O2S — CID 166305663

IUPAC6-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-1-methylazepan-2-one
SMILESCOc1cc2nc(C)sc2cc1NC1CCCC(=O)N(C)C1
InChIInChI=1S/C16H21N3O2S/c1-10-17-13-7-14(21-3)12(8-15(13)22-10)18-11-5-4-6-16(20)19(2)9-11/h7-8,11,18H,4-6,9H2,1-3H3
InChIKeyBWBZOHABQYXQEE-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.04
Rot. Bonds3

About 6-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-1-methylazepan-2-one

6-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-1-methylazepan-2-one (PubChem CID 166305663) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 6-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-1-methylazepan-2-one.

Molecular Properties

Compound Name6-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-1-methylazepan-2-one
PubChem CID166305663
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name6-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-1-methylazepan-2-one
SMILESCOc1cc2nc(C)sc2cc1NC1CCCC(=O)N(C)C1
InChIInChI=1S/C16H21N3O2S/c1-10-17-13-7-14(21-3)12(8-15(13)22-10)18-11-5-4-6-16(20)19(2)9-11/h7-8,11,18H,4-6,9H2,1-3H3
InChIKeyBWBZOHABQYXQEE-UHFFFAOYSA-N
XLogP3.04
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-1-methylazepan-2-one?
The IUPAC name of 6-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-1-methylazepan-2-one (CID 166305663) is 6-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-1-methylazepan-2-one.
What is the SMILES notation for 6-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-1-methylazepan-2-one?
The canonical SMILES for 6-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-1-methylazepan-2-one is COc1cc2nc(C)sc2cc1NC1CCCC(=O)N(C)C1.
What is the InChIKey of 6-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-1-methylazepan-2-one?
The InChIKey is BWBZOHABQYXQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-10-17-13-7-14(21-3)12(8-15(13)22-10)18-11-5-4-6-16(20)19(2)9-11/h7-8,11,18H,4-6,9H2,1-3H3.
What are the key properties of 6-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-1-methylazepan-2-one?
6-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-1-methylazepan-2-one has a molecular weight of 319.43 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-1-methylazepan-2-one is sourced from PubChem (CID 166305663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).