N-[2-(4-benzylpiperidin-1-yl)ethyl]-5-[(2-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C35H34FN3O4S — CID 46255455

IUPACN-[2-(4-benzylpiperidin-1-yl)ethyl]-5-[(2-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C35H34FN3O4S/c36-30-12-6-4-10-28(30)24-39-31-23-27(14-15-33(31)44(42,43)32-13-7-5-11-29(32)35(39)41)34(40)37-18-21-38-19-16-26(17-20-38)22-25-8-2-1-3-9-25/h1-15,23,26H,16-22,24H2,(H,37,40)
InChIKeyKEUUHUKHSYBODG-UHFFFAOYSA-N
MW611.74 g/mol
LogP5.50
Rot. Bonds8

About N-[2-(4-benzylpiperidin-1-yl)ethyl]-5-[(2-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

N-[2-(4-benzylpiperidin-1-yl)ethyl]-5-[(2-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 46255455) has the molecular formula C35H34FN3O4S and a molecular weight of 611.74 g/mol. Its IUPAC name is N-[2-(4-benzylpiperidin-1-yl)ethyl]-5-[(2-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperidin-1-yl)ethyl]-5-[(2-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID46255455
Molecular FormulaC35H34FN3O4S
Molecular Weight611.74 g/mol
Exact Mass611.23
IUPAC NameN-[2-(4-benzylpiperidin-1-yl)ethyl]-5-[(2-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C35H34FN3O4S/c36-30-12-6-4-10-28(30)24-39-31-23-27(14-15-33(31)44(42,43)32-13-7-5-11-29(32)35(39)41)34(40)37-18-21-38-19-16-26(17-20-38)22-25-8-2-1-3-9-25/h1-15,23,26H,16-22,24H2,(H,37,40)
InChIKeyKEUUHUKHSYBODG-UHFFFAOYSA-N
XLogP5.50
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.74
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperidin-1-yl)ethyl]-5-[(2-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[2-(4-benzylpiperidin-1-yl)ethyl]-5-[(2-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 46255455) is N-[2-(4-benzylpiperidin-1-yl)ethyl]-5-[(2-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[2-(4-benzylpiperidin-1-yl)ethyl]-5-[(2-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[2-(4-benzylpiperidin-1-yl)ethyl]-5-[(2-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2(=O)=O.
What is the InChIKey of N-[2-(4-benzylpiperidin-1-yl)ethyl]-5-[(2-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is KEUUHUKHSYBODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN3O4S/c36-30-12-6-4-10-28(30)24-39-31-23-27(14-15-33(31)44(42,43)32-13-7-5-11-29(32)35(39)41)34(40)37-18-21-38-19-16-26(17-20-38)22-25-8-2-1-3-9-25/h1-15,23,26H,16-22,24H2,(H,37,40).
What are the key properties of N-[2-(4-benzylpiperidin-1-yl)ethyl]-5-[(2-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[2-(4-benzylpiperidin-1-yl)ethyl]-5-[(2-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 611.74 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperidin-1-yl)ethyl]-5-[(2-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 46255455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).