N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(4-methoxyphenyl)propanamide

C26H24N2O3S — CID 53034913

IUPACN-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)Nc2ccc3c(c2)Sc2ccccc2C(=O)N3C2CC2)cc1
InChIInChI=1S/C26H24N2O3S/c1-31-20-12-6-17(7-13-20)8-15-25(29)27-18-9-14-22-24(16-18)32-23-5-3-2-4-21(23)26(30)28(22)19-10-11-19/h2-7,9,12-14,16,19H,8,10-11,15H2,1H3,(H,27,29)
InChIKeyMPDRVJMAEMCHQS-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.54
Rot. Bonds6

About N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(4-methoxyphenyl)propanamide

N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(4-methoxyphenyl)propanamide (PubChem CID 53034913) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(4-methoxyphenyl)propanamide
PubChem CID53034913
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC NameN-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)Nc2ccc3c(c2)Sc2ccccc2C(=O)N3C2CC2)cc1
InChIInChI=1S/C26H24N2O3S/c1-31-20-12-6-17(7-13-20)8-15-25(29)27-18-9-14-22-24(16-18)32-23-5-3-2-4-21(23)26(30)28(22)19-10-11-19/h2-7,9,12-14,16,19H,8,10-11,15H2,1H3,(H,27,29)
InChIKeyMPDRVJMAEMCHQS-UHFFFAOYSA-N
XLogP5.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)cyclohexanecarboxamide
CID 53034915
5-cyclopentyl-2-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
CID 53095593
N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 71843434
5-cyclopropyl-2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
CID 53095572
N-(3-acetamidophenyl)-3-(4-methoxyphenyl)propanamide
CID 2671013
N-[3-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-3-phenylpropanamide
CID 17222836
N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyridine-4-carboxamide
CID 23659032
1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(4-methoxyphenyl)urea
CID 46271263
methyl 5-[2-(4-methoxyanilino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 22575476
N-(3-iodophenyl)-3-(4-methoxyphenyl)propanamide
CID 7688847
3-(4-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)propanamide
CID 19221042
N-[4-(chloromethyl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 114299962

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(4-methoxyphenyl)propanamide (CID 53034913) is N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(4-methoxyphenyl)propanamide is COc1ccc(CCC(=O)Nc2ccc3c(c2)Sc2ccccc2C(=O)N3C2CC2)cc1.
What is the InChIKey of N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(4-methoxyphenyl)propanamide?
The InChIKey is MPDRVJMAEMCHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-31-20-12-6-17(7-13-20)8-15-25(29)27-18-9-14-22-24(16-18)32-23-5-3-2-4-21(23)26(30)28(22)19-10-11-19/h2-7,9,12-14,16,19H,8,10-11,15H2,1H3,(H,27,29).
What are the key properties of N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(4-methoxyphenyl)propanamide?
N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(4-methoxyphenyl)propanamide has a molecular weight of 444.56 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 53034913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).