N-[(3-chlorophenyl)methyl]-6-(4,4-difluoropiperidin-1-yl)benzo[b][1,4]benzothiazepine-3-carboxamide

C26H22ClF2N3OS — CID 42617995

IUPACN-[(3-chlorophenyl)methyl]-6-(4,4-difluoropiperidin-1-yl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1ccc2c(c1)N=C(N1CCC(F)(F)CC1)c1ccccc1S2
InChIInChI=1S/C26H22ClF2N3OS/c27-19-5-3-4-17(14-19)16-30-25(33)18-8-9-23-21(15-18)31-24(20-6-1-2-7-22(20)34-23)32-12-10-26(28,29)11-13-32/h1-9,14-15H,10-13,16H2,(H,30,33)
InChIKeyGHLZMFQTCPAANB-UHFFFAOYSA-N
MW498.00 g/mol
LogP6.54
Rot. Bonds3

About N-[(3-chlorophenyl)methyl]-6-(4,4-difluoropiperidin-1-yl)benzo[b][1,4]benzothiazepine-3-carboxamide

N-[(3-chlorophenyl)methyl]-6-(4,4-difluoropiperidin-1-yl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 42617995) has the molecular formula C26H22ClF2N3OS and a molecular weight of 498.00 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-6-(4,4-difluoropiperidin-1-yl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-6-(4,4-difluoropiperidin-1-yl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID42617995
Molecular FormulaC26H22ClF2N3OS
Molecular Weight498.00 g/mol
Exact Mass497.11
IUPAC NameN-[(3-chlorophenyl)methyl]-6-(4,4-difluoropiperidin-1-yl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1ccc2c(c1)N=C(N1CCC(F)(F)CC1)c1ccccc1S2
InChIInChI=1S/C26H22ClF2N3OS/c27-19-5-3-4-17(14-19)16-30-25(33)18-8-9-23-21(15-18)31-24(20-6-1-2-7-22(20)34-23)32-12-10-26(28,29)11-13-32/h1-9,14-15H,10-13,16H2,(H,30,33)
InChIKeyGHLZMFQTCPAANB-UHFFFAOYSA-N
XLogP6.54
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.00
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3-chlorophenyl)methyl]-6-(4,4-difluoropiperidin-1-yl)benzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Related Compounds

N-(3-phenylpropyl)-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872194
N-(1,3-benzodioxol-5-ylmethyl)-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434655
6-(3-chlorophenyl)-N-[(5-methylfuran-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42642265
6-(5-chlorothiophen-2-yl)-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42642040
N-[(2-chlorophenyl)methyl]-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872145
N-(2-anilinoethyl)-6-chlorobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 70997547
N-(4,4-difluorocyclohexyl)-6-(4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482587
N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46372230
N-[(3-chlorophenyl)methyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide
CID 22516757
(11S)-N-benzyl-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92697142
6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872329
N-[(3-chlorophenyl)methyl]quinoline-6-carboxamide
CID 23653724

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-6-(4,4-difluoropiperidin-1-yl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-6-(4,4-difluoropiperidin-1-yl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 42617995) is N-[(3-chlorophenyl)methyl]-6-(4,4-difluoropiperidin-1-yl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-6-(4,4-difluoropiperidin-1-yl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-6-(4,4-difluoropiperidin-1-yl)benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)N=C(N1CCC(F)(F)CC1)c1ccccc1S2.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-6-(4,4-difluoropiperidin-1-yl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is GHLZMFQTCPAANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N3OS/c27-19-5-3-4-17(14-19)16-30-25(33)18-8-9-23-21(15-18)31-24(20-6-1-2-7-22(20)34-23)32-12-10-26(28,29)11-13-32/h1-9,14-15H,10-13,16H2,(H,30,33).
What are the key properties of N-[(3-chlorophenyl)methyl]-6-(4,4-difluoropiperidin-1-yl)benzo[b][1,4]benzothiazepine-3-carboxamide?
N-[(3-chlorophenyl)methyl]-6-(4,4-difluoropiperidin-1-yl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 498.00 g/mol, XLogP of 6.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-6-(4,4-difluoropiperidin-1-yl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 42617995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).