3-(1,3-benzothiazol-2-yl)-6-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-8-methyl-2-propan-2-ylchromen-4-one

C28H32N2O3S — CID 23889604

IUPAC3-(1,3-benzothiazol-2-yl)-6-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-8-methyl-2-propan-2-ylchromen-4-one
SMILESCCC1CCCCN1Cc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(C)C)oc2c(C)c1O
InChIInChI=1S/C28H32N2O3S/c1-5-19-10-8-9-13-30(19)15-18-14-20-25(32)23(28-29-21-11-6-7-12-22(21)34-28)26(16(2)3)33-27(20)17(4)24(18)31/h6-7,11-12,14,16,19,31H,5,8-10,13,15H2,1-4H3
InChIKeyNZCLQLXIRIPCPQ-UHFFFAOYSA-N
MW476.64 g/mol
LogP6.97
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-6-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-8-methyl-2-propan-2-ylchromen-4-one

3-(1,3-benzothiazol-2-yl)-6-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-8-methyl-2-propan-2-ylchromen-4-one (PubChem CID 23889604) has the molecular formula C28H32N2O3S and a molecular weight of 476.64 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-6-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-8-methyl-2-propan-2-ylchromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-6-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-8-methyl-2-propan-2-ylchromen-4-one
PubChem CID23889604
Molecular FormulaC28H32N2O3S
Molecular Weight476.64 g/mol
Exact Mass476.21
IUPAC Name3-(1,3-benzothiazol-2-yl)-6-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-8-methyl-2-propan-2-ylchromen-4-one
SMILESCCC1CCCCN1Cc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(C)C)oc2c(C)c1O
InChIInChI=1S/C28H32N2O3S/c1-5-19-10-8-9-13-30(19)15-18-14-20-25(32)23(28-29-21-11-6-7-12-22(21)34-28)26(16(2)3)33-27(20)17(4)24(18)31/h6-7,11-12,14,16,19,31H,5,8-10,13,15H2,1-4H3
InChIKeyNZCLQLXIRIPCPQ-UHFFFAOYSA-N
XLogP6.97
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzothiazol-2-yl)-6-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-8-methyl-2-propan-2-ylchromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)chromen-4-one
CID 23917576
ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-6-[(4-methylpiperidin-1-yl)methyl]-4-oxochromene-2-carboxylate
CID 23973603
4-(1,3-benzothiazol-2-yl)-2-[(2-methylpiperidin-1-yl)methyl]phenol
CID 135891012
3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxy-2-propan-2-ylchromen-4-one
CID 23973608
3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one
CID 23889608
2-ethyl-4-[(2-ethylpiperidin-1-yl)methyl]-3-hydroxybenzo[c]chromen-6-one
CID 6008145
1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol
CID 115758778
2-amino-8-(azepan-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-4-one;hydrochloride
CID 102565190
3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one
CID 2129846
3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5449425
2-[[(2R)-2-ethylpiperidin-1-yl]methyl]-4-pyridin-2-ylphenol
CID 135950417
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(2-ethylpiperidin-1-yl)acetamide
CID 78815665

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-6-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-8-methyl-2-propan-2-ylchromen-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-6-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-8-methyl-2-propan-2-ylchromen-4-one (CID 23889604) is 3-(1,3-benzothiazol-2-yl)-6-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-8-methyl-2-propan-2-ylchromen-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-6-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-8-methyl-2-propan-2-ylchromen-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-6-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-8-methyl-2-propan-2-ylchromen-4-one is CCC1CCCCN1Cc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(C)C)oc2c(C)c1O.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-6-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-8-methyl-2-propan-2-ylchromen-4-one?
The InChIKey is NZCLQLXIRIPCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3S/c1-5-19-10-8-9-13-30(19)15-18-14-20-25(32)23(28-29-21-11-6-7-12-22(21)34-28)26(16(2)3)33-27(20)17(4)24(18)31/h6-7,11-12,14,16,19,31H,5,8-10,13,15H2,1-4H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-6-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-8-methyl-2-propan-2-ylchromen-4-one?
3-(1,3-benzothiazol-2-yl)-6-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-8-methyl-2-propan-2-ylchromen-4-one has a molecular weight of 476.64 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-6-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-8-methyl-2-propan-2-ylchromen-4-one is sourced from PubChem (CID 23889604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).