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

C27H18ClFN2OS — CID 44591625

IUPACN-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2
InChIInChI=1S/C27H18ClFN2OS/c28-20-5-3-4-17(14-20)16-30-27(32)19-10-13-25-23(15-19)31-26(18-8-11-21(29)12-9-18)22-6-1-2-7-24(22)33-25/h1-15H,16H2,(H,30,32)
InChIKeyBTOMRLLEGFBHIK-UHFFFAOYSA-N
MW472.97 g/mol
LogP7.04
Rot. Bonds4

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

N-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 44591625) has the molecular formula C27H18ClFN2OS and a molecular weight of 472.97 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID44591625
Molecular FormulaC27H18ClFN2OS
Molecular Weight472.97 g/mol
Exact Mass472.08
IUPAC NameN-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2
InChIInChI=1S/C27H18ClFN2OS/c28-20-5-3-4-17(14-20)16-30-27(32)19-10-13-25-23(15-19)31-26(18-8-11-21(29)12-9-18)22-6-1-2-7-24(22)33-25/h1-15H,16H2,(H,30,32)
InChIKeyBTOMRLLEGFBHIK-UHFFFAOYSA-N
XLogP7.04
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.97
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 44591625) is N-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is BTOMRLLEGFBHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClFN2OS/c28-20-5-3-4-17(14-20)16-30-27(32)19-10-13-25-23(15-19)31-26(18-8-11-21(29)12-9-18)22-6-1-2-7-24(22)33-25/h1-15H,16H2,(H,30,32).
What are the key properties of N-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
N-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 472.97 g/mol, XLogP of 7.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 44591625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).