N-[3-(2-ethylpiperidin-1-yl)propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C31H34FN3O3S — CID 20860958

IUPACN-[3-(2-ethylpiperidin-1-yl)propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1CCCCN1CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2=O
InChIInChI=1S/C31H34FN3O3S/c1-2-25-8-5-6-18-34(25)19-7-17-33-30(36)23-13-16-29-27(20-23)35(21-22-11-14-24(32)15-12-22)31(37)26-9-3-4-10-28(26)39(29)38/h3-4,9-16,20,25H,2,5-8,17-19,21H2,1H3,(H,33,36)
InChIKeySKRXFKGFKFOOKW-UHFFFAOYSA-N
MW547.70 g/mol
LogP5.54
Rot. Bonds8

About N-[3-(2-ethylpiperidin-1-yl)propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

N-[3-(2-ethylpiperidin-1-yl)propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20860958) has the molecular formula C31H34FN3O3S and a molecular weight of 547.70 g/mol. Its IUPAC name is N-[3-(2-ethylpiperidin-1-yl)propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-ethylpiperidin-1-yl)propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID20860958
Molecular FormulaC31H34FN3O3S
Molecular Weight547.70 g/mol
Exact Mass547.23
IUPAC NameN-[3-(2-ethylpiperidin-1-yl)propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1CCCCN1CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2=O
InChIInChI=1S/C31H34FN3O3S/c1-2-25-8-5-6-18-34(25)19-7-17-33-30(36)23-13-16-29-27(20-23)35(21-22-11-14-24(32)15-12-22)31(37)26-9-3-4-10-28(26)39(29)38/h3-4,9-16,20,25H,2,5-8,17-19,21H2,1H3,(H,33,36)
InChIKeySKRXFKGFKFOOKW-UHFFFAOYSA-N
XLogP5.54
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(11R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98463651
(11S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98207912
(11R)-N-[2-(dipropylamino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663019
N,5-bis[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860952
(11S)-5-[(4-fluorophenyl)methyl]-N-[2-(4-methylphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662990
5-[(2-fluorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 6619492
N-[2-(N-ethylanilino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860968
(11R)-5-[(3-chlorophenyl)methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 94486652
(11R)-5-benzyl-N-[3-[cyclohexyl(methyl)amino]propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663132
(11R)-N-[(2-chlorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662972
(11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662862
(11R)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662997

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethylpiperidin-1-yl)propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[3-(2-ethylpiperidin-1-yl)propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 20860958) is N-[3-(2-ethylpiperidin-1-yl)propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[3-(2-ethylpiperidin-1-yl)propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[3-(2-ethylpiperidin-1-yl)propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCC1CCCCN1CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2=O.
What is the InChIKey of N-[3-(2-ethylpiperidin-1-yl)propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is SKRXFKGFKFOOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O3S/c1-2-25-8-5-6-18-34(25)19-7-17-33-30(36)23-13-16-29-27(20-23)35(21-22-11-14-24(32)15-12-22)31(37)26-9-3-4-10-28(26)39(29)38/h3-4,9-16,20,25H,2,5-8,17-19,21H2,1H3,(H,33,36).
What are the key properties of N-[3-(2-ethylpiperidin-1-yl)propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[3-(2-ethylpiperidin-1-yl)propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 547.70 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethylpiperidin-1-yl)propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20860958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).