[1-(4-fluorobenzoyl)piperidin-3-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone

C23H25FN2O2S — CID 24541572

IUPAC[1-(4-fluorobenzoyl)piperidin-3-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
SMILESCC1CCN(C(=O)C2CCCN(C(=O)c3ccc(F)cc3)C2)c2ccccc2S1
InChIInChI=1S/C23H25FN2O2S/c1-16-12-14-26(20-6-2-3-7-21(20)29-16)23(28)18-5-4-13-25(15-18)22(27)17-8-10-19(24)11-9-17/h2-3,6-11,16,18H,4-5,12-15H2,1H3
InChIKeyOKWQUGJCVTYGCI-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.60
Rot. Bonds2

About [1-(4-fluorobenzoyl)piperidin-3-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone

[1-(4-fluorobenzoyl)piperidin-3-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (PubChem CID 24541572) has the molecular formula C23H25FN2O2S and a molecular weight of 412.53 g/mol. Its IUPAC name is [1-(4-fluorobenzoyl)piperidin-3-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone.

Molecular Properties

Compound Name[1-(4-fluorobenzoyl)piperidin-3-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
PubChem CID24541572
Molecular FormulaC23H25FN2O2S
Molecular Weight412.53 g/mol
Exact Mass412.16
IUPAC Name[1-(4-fluorobenzoyl)piperidin-3-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
SMILESCC1CCN(C(=O)C2CCCN(C(=O)c3ccc(F)cc3)C2)c2ccccc2S1
InChIInChI=1S/C23H25FN2O2S/c1-16-12-14-26(20-6-2-3-7-21(20)29-16)23(28)18-5-4-13-25(15-18)22(27)17-8-10-19(24)11-9-17/h2-3,6-11,16,18H,4-5,12-15H2,1H3
InChIKeyOKWQUGJCVTYGCI-UHFFFAOYSA-N
XLogP4.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [1-(4-fluorobenzoyl)piperidin-3-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone 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

2,3-dihydro-1,4-benzothiazin-4-yl-[1-(4-fluorobenzoyl)piperidin-3-yl]methanone
CID 51272537
[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 27693344
[1-(4-chlorobenzoyl)piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 42924771
[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 936701
[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 95627046
[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 94492733
[(3S)-1-(4-fluorobenzoyl)piperidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 94492735
[1-(4-fluorobenzoyl)piperidin-3-yl]-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 24535217
(4-aminopiperidin-1-yl)-[1-(4-fluorobenzoyl)piperidin-3-yl]methanone
CID 119372894
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 46523848
(4-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113489
[1-(4-fluorobenzoyl)piperidin-3-yl]-(4-phenylpiperidin-1-yl)methanone
CID 134799195

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorobenzoyl)piperidin-3-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The IUPAC name of [1-(4-fluorobenzoyl)piperidin-3-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (CID 24541572) is [1-(4-fluorobenzoyl)piperidin-3-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone.
What is the SMILES notation for [1-(4-fluorobenzoyl)piperidin-3-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The canonical SMILES for [1-(4-fluorobenzoyl)piperidin-3-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone is CC1CCN(C(=O)C2CCCN(C(=O)c3ccc(F)cc3)C2)c2ccccc2S1.
What is the InChIKey of [1-(4-fluorobenzoyl)piperidin-3-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The InChIKey is OKWQUGJCVTYGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O2S/c1-16-12-14-26(20-6-2-3-7-21(20)29-16)23(28)18-5-4-13-25(15-18)22(27)17-8-10-19(24)11-9-17/h2-3,6-11,16,18H,4-5,12-15H2,1H3.
What are the key properties of [1-(4-fluorobenzoyl)piperidin-3-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
[1-(4-fluorobenzoyl)piperidin-3-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone has a molecular weight of 412.53 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorobenzoyl)piperidin-3-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone is sourced from PubChem (CID 24541572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).