N-[[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide

C26H20N4O3S — CID 50808279

IUPACN-[[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
SMILESO=C(NCc1nc(-c2ccc3c(c2)Sc2ccccc2C(=O)N3C2CC2)no1)c1ccccc1
InChIInChI=1S/C26H20N4O3S/c31-25(16-6-2-1-3-7-16)27-15-23-28-24(29-33-23)17-10-13-20-22(14-17)34-21-9-5-4-8-19(21)26(32)30(20)18-11-12-18/h1-10,13-14,18H,11-12,15H2,(H,27,31)
InChIKeyFWBQNLNKDUIIIS-UHFFFAOYSA-N
MW468.54 g/mol
LogP4.94
Rot. Bonds5

About N-[[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide

N-[[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide (PubChem CID 50808279) has the molecular formula C26H20N4O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is N-[[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
PubChem CID50808279
Molecular FormulaC26H20N4O3S
Molecular Weight468.54 g/mol
Exact Mass468.13
IUPAC NameN-[[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
SMILESO=C(NCc1nc(-c2ccc3c(c2)Sc2ccccc2C(=O)N3C2CC2)no1)c1ccccc1
InChIInChI=1S/C26H20N4O3S/c31-25(16-6-2-1-3-7-16)27-15-23-28-24(29-33-23)17-10-13-20-22(14-17)34-21-9-5-4-8-19(21)26(32)30(20)18-11-12-18/h1-10,13-14,18H,11-12,15H2,(H,27,31)
InChIKeyFWBQNLNKDUIIIS-UHFFFAOYSA-N
XLogP4.94
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 50808303
5-cyclopropyl-2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
CID 53095572
2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopropylbenzo[b][1,4]benzothiazepin-6-one
CID 53095577
4-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 53030983
5-cyclopentyl-2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
CID 53095628
2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopentylbenzo[b][1,4]benzothiazepin-6-one
CID 53095632
5-cyclopentyl-2-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
CID 53095593
5-cyclopentyl-2-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
CID 53095598
5-cyclopentyl-2-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
CID 53095586
N-[[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 53009522
5-cyclopentyl-2-[5-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
CID 95117383
N-[[3-(1-cyclopentyl-2-oxo-3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 53065853

Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide?
The IUPAC name of N-[[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide (CID 50808279) is N-[[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide.
What is the SMILES notation for N-[[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide?
The canonical SMILES for N-[[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide is O=C(NCc1nc(-c2ccc3c(c2)Sc2ccccc2C(=O)N3C2CC2)no1)c1ccccc1.
What is the InChIKey of N-[[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide?
The InChIKey is FWBQNLNKDUIIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3S/c31-25(16-6-2-1-3-7-16)27-15-23-28-24(29-33-23)17-10-13-20-22(14-17)34-21-9-5-4-8-19(21)26(32)30(20)18-11-12-18/h1-10,13-14,18H,11-12,15H2,(H,27,31).
What are the key properties of N-[[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide?
N-[[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide has a molecular weight of 468.54 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide is sourced from PubChem (CID 50808279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).