2-[3-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1,3-diazepan-1-yl]-1,3-benzothiazole-6-carboxylic acid

C22H23N3O5S — CID 171844163

IUPAC2-[3-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1,3-diazepan-1-yl]-1,3-benzothiazole-6-carboxylic acid
SMILESCOc1ccc(CN2CCCCN(c3nc4ccc(C(=O)O)cc4s3)C2=O)c(OC)c1
InChIInChI=1S/C22H23N3O5S/c1-29-16-7-5-15(18(12-16)30-2)13-24-9-3-4-10-25(22(24)28)21-23-17-8-6-14(20(26)27)11-19(17)31-21/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,26,27)
InChIKeyWRFVSUTXSBLKPV-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.23
Rot. Bonds6

About 2-[3-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1,3-diazepan-1-yl]-1,3-benzothiazole-6-carboxylic acid

2-[3-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1,3-diazepan-1-yl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 171844163) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[3-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1,3-diazepan-1-yl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1,3-diazepan-1-yl]-1,3-benzothiazole-6-carboxylic acid
PubChem CID171844163
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name2-[3-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1,3-diazepan-1-yl]-1,3-benzothiazole-6-carboxylic acid
SMILESCOc1ccc(CN2CCCCN(c3nc4ccc(C(=O)O)cc4s3)C2=O)c(OC)c1
InChIInChI=1S/C22H23N3O5S/c1-29-16-7-5-15(18(12-16)30-2)13-24-9-3-4-10-25(22(24)28)21-23-17-8-6-14(20(26)27)11-19(17)31-21/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,26,27)
InChIKeyWRFVSUTXSBLKPV-UHFFFAOYSA-N
XLogP4.23
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1,3-diazepan-1-yl]-1,3-benzothiazole-6-carboxylic acid with MolForge

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Related Compounds

2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 53212651
6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 5205722
N-(4-methoxyphenyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
CID 118618781
methyl 2-(2-oxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 166609003
(3S)-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxylic acid
CID 94216624
(3,4-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538977
2-[(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
CID 108722757
3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
CID 117219368
1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid
CID 56724809
N-(2,5-dimethoxyphenyl)-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide
CID 24793595
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
azepan-1-yl-[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 15995116

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1,3-diazepan-1-yl]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[3-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1,3-diazepan-1-yl]-1,3-benzothiazole-6-carboxylic acid (CID 171844163) is 2-[3-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1,3-diazepan-1-yl]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[3-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1,3-diazepan-1-yl]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[3-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1,3-diazepan-1-yl]-1,3-benzothiazole-6-carboxylic acid is COc1ccc(CN2CCCCN(c3nc4ccc(C(=O)O)cc4s3)C2=O)c(OC)c1.
What is the InChIKey of 2-[3-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1,3-diazepan-1-yl]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is WRFVSUTXSBLKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-29-16-7-5-15(18(12-16)30-2)13-24-9-3-4-10-25(22(24)28)21-23-17-8-6-14(20(26)27)11-19(17)31-21/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,26,27).
What are the key properties of 2-[3-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1,3-diazepan-1-yl]-1,3-benzothiazole-6-carboxylic acid?
2-[3-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1,3-diazepan-1-yl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 441.51 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1,3-diazepan-1-yl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 171844163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).