1-[4-(5-methoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

C18H25N3O2S — CID 171336024

IUPAC1-[4-(5-methoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc2sc(N3CCCN(C(=O)C(C)(C)C)CC3)nc2c1
InChIInChI=1S/C18H25N3O2S/c1-18(2,3)16(22)20-8-5-9-21(11-10-20)17-19-14-12-13(23-4)6-7-15(14)24-17/h6-7,12H,5,8-11H2,1-4H3
InChIKeyLECTYBZZUOUJGG-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.39
Rot. Bonds2

About 1-[4-(5-methoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

1-[4-(5-methoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 171336024) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-[4-(5-methoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(5-methoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
PubChem CID171336024
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name1-[4-(5-methoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc2sc(N3CCCN(C(=O)C(C)(C)C)CC3)nc2c1
InChIInChI=1S/C18H25N3O2S/c1-18(2,3)16(22)20-8-5-9-21(11-10-20)17-19-14-12-13(23-4)6-7-15(14)24-17/h6-7,12H,5,8-11H2,1-4H3
InChIKeyLECTYBZZUOUJGG-UHFFFAOYSA-N
XLogP3.39
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
N-[[4-fluoro-1-(5-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,2-dimethylpropanamide
CID 165433425
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole
CID 16941535
6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 5205722
(3,5-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538973
N-(4-methoxyphenyl)-2-piperidin-1-yl-1,3-benzothiazole-5-carboxamide
CID 118618806
N-[1-(5-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-N-methylcyclopropanecarboxamide
CID 171328851
N-[5-[4-(5-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-pyridinyl]cyclopropanecarboxamide
CID 163357177
N-[1-(5-methoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]cyclopropanecarboxamide
CID 163346079
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid
CID 137346705
azepan-1-yl-[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 15995116
N-[1-(5-methoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methylmorpholine-4-carboxamide
CID 172892330

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(5-methoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (CID 171336024) is 1-[4-(5-methoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(5-methoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(5-methoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is COc1ccc2sc(N3CCCN(C(=O)C(C)(C)C)CC3)nc2c1.
What is the InChIKey of 1-[4-(5-methoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is LECTYBZZUOUJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-18(2,3)16(22)20-8-5-9-21(11-10-20)17-19-14-12-13(23-4)6-7-15(14)24-17/h6-7,12H,5,8-11H2,1-4H3.
What are the key properties of 1-[4-(5-methoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(5-methoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 347.48 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 171336024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).