2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one

C23H23N3O3S — CID 6184171

IUPAC2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one
SMILESCC1CCCCN1Cc1c(O)ccc2c(=O)c(-c3nc4ccccc4s3)c(N)oc12
InChIInChI=1S/C23H23N3O3S/c1-13-6-4-5-11-26(13)12-15-17(27)10-9-14-20(28)19(22(24)29-21(14)15)23-25-16-7-2-3-8-18(16)30-23/h2-3,7-10,13,27H,4-6,11-12,24H2,1H3
InChIKeyCHUMOEDFCLOHDH-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.73
Rot. Bonds3

About 2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one

2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one (PubChem CID 6184171) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one.

Molecular Properties

Compound Name2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one
PubChem CID6184171
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one
SMILESCC1CCCCN1Cc1c(O)ccc2c(=O)c(-c3nc4ccccc4s3)c(N)oc12
InChIInChI=1S/C23H23N3O3S/c1-13-6-4-5-11-26(13)12-15-17(27)10-9-14-20(28)19(22(24)29-21(14)15)23-25-16-7-2-3-8-18(16)30-23/h2-3,7-10,13,27H,4-6,11-12,24H2,1H3
InChIKeyCHUMOEDFCLOHDH-UHFFFAOYSA-N
XLogP4.73
TPSA92.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.73
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)-6-ethyl-7-hydroxy-8-((piperidin-1-yl)methyl)-4H-chromen-4-one
CID 1286902
2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(3-methyl-1-piperidinyl)methyl]-4H-chromen-4-one
CID 5737438
2-amino-3-(benzo[d]thiazol-2-yl)-8-((3,3-dimethylpiperidin-1-yl)methyl)-7-hydroxy-4H-chromen-4-one
CID 5912550
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,4-dimethoxybenzamide
CID 4136782
[3-(1,3-Benzothiazol-2-yl)-4-oxochromen-7-yl] acetate
CID 679717
2-(1,3-Benzothiazol-2-yl)-1-(2,4-dihydroxyphenyl)ethanone
CID 727520
2-amino-8-(azepan-1-ylmethyl)-3-(benzo[d]thiazol-2-yl)-7-hydroxy-4H-chromen-4-one
CID 5925913
2-[[3-(Piperidin-1-ylmethyl)-1-benzofuran-6-yl]oxy]-1,3-benzothiazole
CID 49834447
2-[[2-(Piperidin-1-ylmethyl)-1-benzofuran-6-yl]oxy]-1,3-benzothiazole
CID 59577373
N-[2-[2-[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methoxy-3-methyl-4-pentan-2-yloxybenzamide
CID 141483851
2,4-dimethoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide
CID 141483852
2-amino-6-ethyl-7-hydroxy-3-(4-methylthiazol-2-yl)-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
CID 1080820

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one?
The IUPAC name of 2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one (CID 6184171) is 2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one.
What is the SMILES notation for 2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one?
The canonical SMILES for 2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one is CC1CCCCN1Cc1c(O)ccc2c(=O)c(-c3nc4ccccc4s3)c(N)oc12.
What is the InChIKey of 2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one?
The InChIKey is CHUMOEDFCLOHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-13-6-4-5-11-26(13)12-15-17(27)10-9-14-20(28)19(22(24)29-21(14)15)23-25-16-7-2-3-8-18(16)30-23/h2-3,7-10,13,27H,4-6,11-12,24H2,1H3.
What are the key properties of 2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one?
2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one has a molecular weight of 421.52 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one is sourced from PubChem (CID 6184171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).