8-chloro-6-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide

C23H26ClN3OS — CID 122174883

IUPAC8-chloro-6-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NCC3CCCN3CC)ccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C23H26ClN3OS/c1-3-19-18-13-16(24)8-10-21(18)29-22-9-7-15(12-20(22)26-19)23(28)25-14-17-6-5-11-27(17)4-2/h7-10,12-13,17H,3-6,11,14H2,1-2H3,(H,25,28)
InChIKeySRKCPSVHXROOKN-UHFFFAOYSA-N
MW428.00 g/mol
LogP5.55
Rot. Bonds5

About 8-chloro-6-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide

8-chloro-6-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 122174883) has the molecular formula C23H26ClN3OS and a molecular weight of 428.00 g/mol. Its IUPAC name is 8-chloro-6-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name8-chloro-6-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID122174883
Molecular FormulaC23H26ClN3OS
Molecular Weight428.00 g/mol
Exact Mass427.15
IUPAC Name8-chloro-6-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NCC3CCCN3CC)ccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C23H26ClN3OS/c1-3-19-18-13-16(24)8-10-21(18)29-22-9-7-15(12-20(22)26-19)23(28)25-14-17-6-5-11-27(17)4-2/h7-10,12-13,17H,3-6,11,14H2,1-2H3,(H,25,28)
InChIKeySRKCPSVHXROOKN-UHFFFAOYSA-N
XLogP5.55
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.00
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzamide
CID 47136529
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-sulfanylbenzamide
CID 107021319
4-[5-(2,4-dichlorophenyl)-1H-pyrazol-3-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 46092056
4-[(2,5-dichlorophenyl)sulfonylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 60589492
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydrazinylbenzamide
CID 62248150
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-methylsulfonylbenzamide;hydrochloride
CID 129051547
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-fluorobenzamide
CID 778881
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 3919173
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-(methylamino)pyridine-3-carboxamide
CID 62165372
3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide
CID 16781423
4-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8839720
3-amino-4-(dimethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 61089853

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 8-chloro-6-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide (CID 122174883) is 8-chloro-6-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 8-chloro-6-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 8-chloro-6-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide is CCC1=Nc2cc(C(=O)NCC3CCCN3CC)ccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 8-chloro-6-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is SRKCPSVHXROOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3OS/c1-3-19-18-13-16(24)8-10-21(18)29-22-9-7-15(12-20(22)26-19)23(28)25-14-17-6-5-11-27(17)4-2/h7-10,12-13,17H,3-6,11,14H2,1-2H3,(H,25,28).
What are the key properties of 8-chloro-6-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
8-chloro-6-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 428.00 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 122174883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).