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

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CID 15990348
CID 15990349
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CID 15990528
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CID 15990543
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CID 15990544
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CID 57383402
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CID 57383422
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CID 57383436
CID 57383436

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).