3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methanone

C21H23FN2O3S2 — CID 18189913

IUPAC3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCCSc2ccccc21
InChIInChI=1S/C21H23FN2O3S2/c22-17-6-1-4-9-20(17)29(26,27)23-13-10-16(11-14-23)21(25)24-12-5-15-28-19-8-3-2-7-18(19)24/h1-4,6-9,16H,5,10-15H2
InChIKeyYHIGEBOXYDAEHV-UHFFFAOYSA-N
MW434.56 g/mol
LogP3.76
Rot. Bonds3

About 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methanone

3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 18189913) has the molecular formula C21H23FN2O3S2 and a molecular weight of 434.56 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID18189913
Molecular FormulaC21H23FN2O3S2
Molecular Weight434.56 g/mol
Exact Mass434.11
IUPAC Name3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCCSc2ccccc21
InChIInChI=1S/C21H23FN2O3S2/c22-17-6-1-4-9-20(17)29(26,27)23-13-10-16(11-14-23)21(25)24-12-5-15-28-19-8-3-2-7-18(19)24/h1-4,6-9,16H,5,10-15H2
InChIKeyYHIGEBOXYDAEHV-UHFFFAOYSA-N
XLogP3.76
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 17474178
methyl 2-[4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)piperidin-1-yl]sulfonylbenzoate
CID 55342506
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone
CID 37006753
2,3-dihydro-1,4-benzothiazin-4-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone
CID 55413240
1-[4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)piperidin-1-yl]ethanone
CID 110742076
1-(2-fluorophenyl)sulfonyl-N-(4-iodophenyl)piperidine-4-carboxamide
CID 24640994
1-(2-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 26577975
1-(2-fluorophenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine
CID 51892276
[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)methanone
CID 24678468
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3-methyloxolan-2-yl)methanone
CID 71846914
[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543854
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 42913685

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methanone (CID 18189913) is 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methanone is O=C(C1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCCSc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is YHIGEBOXYDAEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3S2/c22-17-6-1-4-9-20(17)29(26,27)23-13-10-16(11-14-23)21(25)24-12-5-15-28-19-8-3-2-7-18(19)24/h1-4,6-9,16H,5,10-15H2.
What are the key properties of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methanone?
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 434.56 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 18189913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).