N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C22H18FN3OS — CID 42641472

IUPACN-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1cccc(C2=Nc3cc(C(=O)NCCF)ccc3Sc3ccccc32)n1
InChIInChI=1S/C22H18FN3OS/c1-14-5-4-7-17(25-14)21-16-6-2-3-8-19(16)28-20-10-9-15(13-18(20)26-21)22(27)24-12-11-23/h2-10,13H,11-12H2,1H3,(H,24,27)
InChIKeyDZYAJEFOSVETST-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.72
Rot. Bonds4

About N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide

N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 42641472) has the molecular formula C22H18FN3OS and a molecular weight of 391.47 g/mol. Its IUPAC name is N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID42641472
Molecular FormulaC22H18FN3OS
Molecular Weight391.47 g/mol
Exact Mass391.12
IUPAC NameN-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1cccc(C2=Nc3cc(C(=O)NCCF)ccc3Sc3ccccc32)n1
InChIInChI=1S/C22H18FN3OS/c1-14-5-4-7-17(25-14)21-16-6-2-3-8-19(16)28-20-10-9-15(13-18(20)26-21)22(27)24-12-11-23/h2-10,13H,11-12H2,1H3,(H,24,27)
InChIKeyDZYAJEFOSVETST-UHFFFAOYSA-N
XLogP4.72
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chloro-2-fluorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-dichlorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-thiophen-3-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 157348583
6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872124
N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872203
6-pyridin-2-yl-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872356
N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990526
N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872173
6-(3-methylthiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42641813
6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871975
N-[(2-chlorophenyl)methyl]-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872145
N-(3,3-difluorobutyl)-6-(2-fluoro-4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817410
N-(2-anilinoethyl)-6-chlorobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 70997547
N-cyclopentyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane
CID 145482621

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 42641472) is N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide is Cc1cccc(C2=Nc3cc(C(=O)NCCF)ccc3Sc3ccccc32)n1.
What is the InChIKey of N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is DZYAJEFOSVETST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3OS/c1-14-5-4-7-17(25-14)21-16-6-2-3-8-19(16)28-20-10-9-15(13-18(20)26-21)22(27)24-12-11-23/h2-10,13H,11-12H2,1H3,(H,24,27).
What are the key properties of N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 42641472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).