N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-10-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C22H25N3O2S — CID 56639562

IUPACN-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-10-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)c1cccc(C)c1S2
InChIInChI=1S/C22H25N3O2S/c1-3-25-11-5-7-16(25)13-23-21(26)15-9-10-19-18(12-15)24-22(27)17-8-4-6-14(2)20(17)28-19/h4,6,8-10,12,16H,3,5,7,11,13H2,1-2H3,(H,23,26)(H,24,27)/t16-/m1/s1
InChIKeyTUAFUWGZCFIOSV-MRXNPFEDSA-N
MW395.53 g/mol
LogP3.93
Rot. Bonds4

About N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-10-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-10-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 56639562) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-10-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-10-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID56639562
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC NameN-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-10-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)c1cccc(C)c1S2
InChIInChI=1S/C22H25N3O2S/c1-3-25-11-5-7-16(25)13-23-21(26)15-9-10-19-18(12-15)24-22(27)17-8-4-6-14(2)20(17)28-19/h4,6,8-10,12,16H,3,5,7,11,13H2,1-2H3,(H,23,26)(H,24,27)/t16-/m1/s1
InChIKeyTUAFUWGZCFIOSV-MRXNPFEDSA-N
XLogP3.93
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-10-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-10-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 56639562) is N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-10-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-10-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-10-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)c1cccc(C)c1S2.
What is the InChIKey of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-10-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is TUAFUWGZCFIOSV-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-3-25-11-5-7-16(25)13-23-21(26)15-9-10-19-18(12-15)24-22(27)17-8-4-6-14(2)20(17)28-19/h4,6,8-10,12,16H,3,5,7,11,13H2,1-2H3,(H,23,26)(H,24,27)/t16-/m1/s1.
What are the key properties of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-10-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-10-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-10-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 56639562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).