N-(furan-2-ylmethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

C22H20N2O2S — CID 12005219

IUPACN-(furan-2-ylmethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccccc21
InChIInChI=1S/C22H20N2O2S/c1-2-6-18-17-8-3-4-9-20(17)27-21-11-10-15(13-19(21)24-18)22(25)23-14-16-7-5-12-26-16/h3-5,7-13H,2,6,14H2,1H3,(H,23,25)
InChIKeyCASKODLSBWDLAY-UHFFFAOYSA-N
MW376.48 g/mol
LogP5.60
Rot. Bonds5

About N-(furan-2-ylmethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-(furan-2-ylmethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 12005219) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID12005219
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC NameN-(furan-2-ylmethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccccc21
InChIInChI=1S/C22H20N2O2S/c1-2-6-18-17-8-3-4-9-20(17)27-21-11-10-15(13-19(21)24-18)22(25)23-14-16-7-5-12-26-16/h3-5,7-13H,2,6,14H2,1H3,(H,23,25)
InChIKeyCASKODLSBWDLAY-UHFFFAOYSA-N
XLogP5.60
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-N-(2-furylmethyl)-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 6620067
8-chloro-6-ethyl-N-(2-furanylmethyl)-3-benzo[b][1,4]benzothiazepinecarboxamide
CID 12005110
10-(2-fluorobenzyl)-N-(2-furylmethyl)-N-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 5043824
4-benzyl-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4095300
4-ethyl-N-(2-furylmethyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 3245038
3-acetamido-4-(4-chlorophenyl)sulfanyl-N-(furan-2-ylmethyl)-N-methylbenzamide
CID 3256087
3-acetamido-4-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)benzamide
CID 4548754
4-benzyl-N-(2-furylmethyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide 1-oxide
CID 5308457
6-ethyl-N-(2-furanylmethyl)-8-methyl-3-benzo[b][1,4]benzothiazepinecarboxamide
CID 12005200
N-(2-furanylmethyl)-6,8-dimethyl-3-benzo[b][1,4]benzothiazepinecarboxamide
CID 12005218
10-(2-fluorobenzyl)-N-(2-furylmethyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5,5-dioxide
CID 16008032
10-(2,5-dimethylbenzyl)-N-(2-furylmethyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5-oxide
CID 16008084

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 12005219) is N-(furan-2-ylmethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccccc21.
What is the InChIKey of N-(furan-2-ylmethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is CASKODLSBWDLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c1-2-6-18-17-8-3-4-9-20(17)27-21-11-10-15(13-19(21)24-18)22(25)23-14-16-7-5-12-26-16/h3-5,7-13H,2,6,14H2,1H3,(H,23,25).
What are the key properties of N-(furan-2-ylmethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-(furan-2-ylmethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 376.48 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 12005219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).