2-amino-8-(azepan-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-4-one;hydrochloride

C23H24ClN3O3S — CID 102565190

IUPAC2-amino-8-(azepan-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-4-one;hydrochloride
SMILESCl.Nc1oc2c(CN3CCCCCC3)c(O)ccc2c(=O)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H23N3O3S.ClH/c24-22-19(23-25-16-7-3-4-8-18(16)30-23)20(28)14-9-10-17(27)15(21(14)29-22)13-26-11-5-1-2-6-12-26;/h3-4,7-10,27H,1-2,5-6,11-13,24H2;1H
InChIKeyAGPDVBHWAXQFEK-UHFFFAOYSA-N
MW457.98 g/mol
LogP5.16
Rot. Bonds3

About 2-amino-8-(azepan-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-4-one;hydrochloride

2-amino-8-(azepan-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-4-one;hydrochloride (PubChem CID 102565190) has the molecular formula C23H24ClN3O3S and a molecular weight of 457.98 g/mol. Its IUPAC name is 2-amino-8-(azepan-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-4-one;hydrochloride.

Molecular Properties

Compound Name2-amino-8-(azepan-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-4-one;hydrochloride
PubChem CID102565190
Molecular FormulaC23H24ClN3O3S
Molecular Weight457.98 g/mol
Exact Mass457.12
IUPAC Name2-amino-8-(azepan-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-4-one;hydrochloride
SMILESCl.Nc1oc2c(CN3CCCCCC3)c(O)ccc2c(=O)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H23N3O3S.ClH/c24-22-19(23-25-16-7-3-4-8-18(16)30-23)20(28)14-9-10-17(27)15(21(14)29-22)13-26-11-5-1-2-6-12-26;/h3-4,7-10,27H,1-2,5-6,11-13,24H2;1H
InChIKeyAGPDVBHWAXQFEK-UHFFFAOYSA-N
XLogP5.16
TPSA92.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.98
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one
CID 23889608
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 135399387
7-hydroxy-2-methyl-3-phenyl-8-(piperidin-1-ylmethyl)chromen-4-one
CID 5361809
7-hydroxy-3-naphthalen-1-yl-8-(piperidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
CID 5350590
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)chromen-4-one
CID 23917576
7-hydroxy-3-methyl-2-phenyl-8-(piperidin-1-ylmethyl)chromen-4-one
CID 5361797
3-(4-tert-butyl-1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one
CID 90468597
3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-7-hydroxychromen-4-one
CID 23775491
3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxy-2-propan-2-ylchromen-4-one
CID 23973608
3-(3-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
CID 5450121
ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-6-[(4-methylpiperidin-1-yl)methyl]-4-oxochromene-2-carboxylate
CID 23973603
4-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 5417092

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(azepan-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-4-one;hydrochloride?
The IUPAC name of 2-amino-8-(azepan-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-4-one;hydrochloride (CID 102565190) is 2-amino-8-(azepan-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-4-one;hydrochloride.
What is the SMILES notation for 2-amino-8-(azepan-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-4-one;hydrochloride?
The canonical SMILES for 2-amino-8-(azepan-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-4-one;hydrochloride is Cl.Nc1oc2c(CN3CCCCCC3)c(O)ccc2c(=O)c1-c1nc2ccccc2s1.
What is the InChIKey of 2-amino-8-(azepan-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-4-one;hydrochloride?
The InChIKey is AGPDVBHWAXQFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S.ClH/c24-22-19(23-25-16-7-3-4-8-18(16)30-23)20(28)14-9-10-17(27)15(21(14)29-22)13-26-11-5-1-2-6-12-26;/h3-4,7-10,27H,1-2,5-6,11-13,24H2;1H.
What are the key properties of 2-amino-8-(azepan-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-4-one;hydrochloride?
2-amino-8-(azepan-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-4-one;hydrochloride has a molecular weight of 457.98 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(azepan-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-4-one;hydrochloride is sourced from PubChem (CID 102565190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).