N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

C25H24N2O4S — CID 57383423

IUPACN-[(4-methoxyphenyl)methyl]-6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccc(OC)cc3)cc21
InChIInChI=1S/C25H24N2O4S/c1-3-14-27-21-15-18(24(28)26-16-17-8-11-19(31-2)12-9-17)10-13-23(21)32(30)22-7-5-4-6-20(22)25(27)29/h4-13,15H,3,14,16H2,1-2H3,(H,26,28)
InChIKeyWXTCFMURJMFQKI-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.16
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57383423) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57383423
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC NameN-[(4-methoxyphenyl)methyl]-6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccc(OC)cc3)cc21
InChIInChI=1S/C25H24N2O4S/c1-3-14-27-21-15-18(24(28)26-16-17-8-11-19(31-2)12-9-17)10-13-23(21)32(30)22-7-5-4-6-20(22)25(27)29/h4-13,15H,3,14,16H2,1-2H3,(H,26,28)
InChIKeyWXTCFMURJMFQKI-UHFFFAOYSA-N
XLogP4.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 57383423) is N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccc(OC)cc3)cc21.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is WXTCFMURJMFQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-3-14-27-21-15-18(24(28)26-16-17-8-11-19(31-2)12-9-17)10-13-23(21)32(30)22-7-5-4-6-20(22)25(27)29/h4-13,15H,3,14,16H2,1-2H3,(H,26,28).
What are the key properties of N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57383423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).