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

C26H23F2N3O2S — CID 42642043

IUPACN-(4,4-difluorocyclohexyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCOc1cccc(C2=Nc3cc(C(=O)NC4CCC(F)(F)CC4)ccc3Sc3ccccc32)n1
InChIInChI=1S/C26H23F2N3O2S/c1-33-23-8-4-6-19(30-23)24-18-5-2-3-7-21(18)34-22-10-9-16(15-20(22)31-24)25(32)29-17-11-13-26(27,28)14-12-17/h2-10,15,17H,11-14H2,1H3,(H,29,32)
InChIKeyPWENEADEEDGJFL-UHFFFAOYSA-N
MW479.55 g/mol
LogP6.03
Rot. Bonds4

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

N-(4,4-difluorocyclohexyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 42642043) has the molecular formula C26H23F2N3O2S and a molecular weight of 479.55 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID42642043
Molecular FormulaC26H23F2N3O2S
Molecular Weight479.55 g/mol
Exact Mass479.15
IUPAC NameN-(4,4-difluorocyclohexyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCOc1cccc(C2=Nc3cc(C(=O)NC4CCC(F)(F)CC4)ccc3Sc3ccccc32)n1
InChIInChI=1S/C26H23F2N3O2S/c1-33-23-8-4-6-19(30-23)24-18-5-2-3-7-21(18)34-22-10-9-16(15-20(22)31-24)25(32)29-17-11-13-26(27,28)14-12-17/h2-10,15,17H,11-14H2,1H3,(H,29,32)
InChIKeyPWENEADEEDGJFL-UHFFFAOYSA-N
XLogP6.03
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(4,4-difluorocyclohexyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 42642043) is N-(4,4-difluorocyclohexyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide is COc1cccc(C2=Nc3cc(C(=O)NC4CCC(F)(F)CC4)ccc3Sc3ccccc32)n1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is PWENEADEEDGJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O2S/c1-33-23-8-4-6-19(30-23)24-18-5-2-3-7-21(18)34-22-10-9-16(15-20(22)31-24)25(32)29-17-11-13-26(27,28)14-12-17/h2-10,15,17H,11-14H2,1H3,(H,29,32).
What are the key properties of N-(4,4-difluorocyclohexyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
N-(4,4-difluorocyclohexyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 479.55 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 42642043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).