1-(2-methylphenyl)-4-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butane-1,4-dione

C23H28N2O2S — CID 110628926

IUPAC1-(2-methylphenyl)-4-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butane-1,4-dione
SMILESCc1ccccc1C(=O)CCC(=O)N1CCC(c2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C23H28N2O2S/c1-16-6-2-3-7-18(16)20(26)10-11-22(27)25-14-12-17(13-15-25)23-24-19-8-4-5-9-21(19)28-23/h2-3,6-7,17H,4-5,8-15H2,1H3
InChIKeyBEWYXIZPBWXCET-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.70
Rot. Bonds5

About 1-(2-methylphenyl)-4-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butane-1,4-dione

1-(2-methylphenyl)-4-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 110628926) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is 1-(2-methylphenyl)-4-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2-methylphenyl)-4-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butane-1,4-dione
PubChem CID110628926
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name1-(2-methylphenyl)-4-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butane-1,4-dione
SMILESCc1ccccc1C(=O)CCC(=O)N1CCC(c2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C23H28N2O2S/c1-16-6-2-3-7-18(16)20(26)10-11-22(27)25-14-12-17(13-15-25)23-24-19-8-4-5-9-21(19)28-23/h2-3,6-7,17H,4-5,8-15H2,1H3
InChIKeyBEWYXIZPBWXCET-UHFFFAOYSA-N
XLogP4.70
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propan-1-one
CID 71683914
2,2-dimethyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propan-1-one
CID 110289961
ethyl 2-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]acetate
CID 110289985
pyridin-3-yl-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 110289978
oxolan-2-yl-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 110289960
ethyl 1-[4-(2-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylate
CID 110676268
N-(2-methylpropyl)-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 110628908
(3,4-difluorophenyl)-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 110289983
2-[[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 138021359
1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2-methylphenyl)butane-1,4-dione
CID 110414523
(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 110628914
(2-sulfanylidene-1H-pyridin-3-yl)-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 99621725

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-4-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2-methylphenyl)-4-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butane-1,4-dione (CID 110628926) is 1-(2-methylphenyl)-4-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2-methylphenyl)-4-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2-methylphenyl)-4-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butane-1,4-dione is Cc1ccccc1C(=O)CCC(=O)N1CCC(c2nc3c(s2)CCCC3)CC1.
What is the InChIKey of 1-(2-methylphenyl)-4-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butane-1,4-dione?
The InChIKey is BEWYXIZPBWXCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-16-6-2-3-7-18(16)20(26)10-11-22(27)25-14-12-17(13-15-25)23-24-19-8-4-5-9-21(19)28-23/h2-3,6-7,17H,4-5,8-15H2,1H3.
What are the key properties of 1-(2-methylphenyl)-4-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butane-1,4-dione?
1-(2-methylphenyl)-4-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 396.56 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-4-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 110628926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).