N-cyclohexyl-N-[(4-fluorophenyl)methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C27H25FN2O2S — CID 20885141

IUPACN-cyclohexyl-N-[(4-fluorophenyl)methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C1Nc2cc(C(=O)N(Cc3ccc(F)cc3)C3CCCCC3)ccc2Sc2ccccc21
InChIInChI=1S/C27H25FN2O2S/c28-20-13-10-18(11-14-20)17-30(21-6-2-1-3-7-21)27(32)19-12-15-25-23(16-19)29-26(31)22-8-4-5-9-24(22)33-25/h4-5,8-16,21H,1-3,6-7,17H2,(H,29,31)
InChIKeyKZIAIEAVLAYEPW-UHFFFAOYSA-N
MW460.57 g/mol
LogP6.52
Rot. Bonds4

About N-cyclohexyl-N-[(4-fluorophenyl)methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

N-cyclohexyl-N-[(4-fluorophenyl)methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20885141) has the molecular formula C27H25FN2O2S and a molecular weight of 460.57 g/mol. Its IUPAC name is N-cyclohexyl-N-[(4-fluorophenyl)methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[(4-fluorophenyl)methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID20885141
Molecular FormulaC27H25FN2O2S
Molecular Weight460.57 g/mol
Exact Mass460.16
IUPAC NameN-cyclohexyl-N-[(4-fluorophenyl)methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C1Nc2cc(C(=O)N(Cc3ccc(F)cc3)C3CCCCC3)ccc2Sc2ccccc21
InChIInChI=1S/C27H25FN2O2S/c28-20-13-10-18(11-14-20)17-30(21-6-2-1-3-7-21)27(32)19-12-15-25-23(16-19)29-26(31)22-8-4-5-9-24(22)33-25/h4-5,8-16,21H,1-3,6-7,17H2,(H,29,31)
InChIKeyKZIAIEAVLAYEPW-UHFFFAOYSA-N
XLogP6.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-cyclohexyl-N-[(4-fluorophenyl)methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Related Compounds

6-oxo-N-[[(2R)-pyrrolidin-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 56639533
3-(5-cyclohexyl-2-oxopentyl)-5H-benzo[b][1,4]benzothiazepin-6-one
CID 160999413
N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4167770
1-(2-cyclohexylethyl)-3-(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)urea
CID 118373378
6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4289211
5-bromo-N-cyclohexyl-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 8834530
6-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885129
N-cyclohexyl-N-ethyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 24632500
N-cyclopentyl-N-[(3-fluorophenyl)methyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 138998904
N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4689838
3-[[4-(4-hydroxyphenyl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepin-6-one
CID 166864887
N-cyclohexyl-4-fluoro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42762619

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[(4-fluorophenyl)methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-cyclohexyl-N-[(4-fluorophenyl)methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 20885141) is N-cyclohexyl-N-[(4-fluorophenyl)methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-N-[(4-fluorophenyl)methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-cyclohexyl-N-[(4-fluorophenyl)methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C1Nc2cc(C(=O)N(Cc3ccc(F)cc3)C3CCCCC3)ccc2Sc2ccccc21.
What is the InChIKey of N-cyclohexyl-N-[(4-fluorophenyl)methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is KZIAIEAVLAYEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O2S/c28-20-13-10-18(11-14-20)17-30(21-6-2-1-3-7-21)27(32)19-12-15-25-23(16-19)29-26(31)22-8-4-5-9-24(22)33-25/h4-5,8-16,21H,1-3,6-7,17H2,(H,29,31).
What are the key properties of N-cyclohexyl-N-[(4-fluorophenyl)methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 460.57 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[(4-fluorophenyl)methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20885141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).