4-[8-methoxy-4-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-2-yl]-N,N-dimethylaniline

C25H26N2O2S — CID 2751697

IUPAC4-[8-methoxy-4-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-2-yl]-N,N-dimethylaniline
SMILESCOc1ccc(C2=CC(c3ccc(N(C)C)cc3)Sc3cc(OC)ccc3N2)cc1
InChIInChI=1S/C25H26N2O2S/c1-27(2)19-9-5-18(6-10-19)24-16-23(17-7-11-20(28-3)12-8-17)26-22-14-13-21(29-4)15-25(22)30-24/h5-16,24,26H,1-4H3
InChIKeyRXQNMWIFHUHAEH-UHFFFAOYSA-N
MW418.56 g/mol
LogP6.07
Rot. Bonds5

About 4-[8-methoxy-4-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-2-yl]-N,N-dimethylaniline

4-[8-methoxy-4-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-2-yl]-N,N-dimethylaniline (PubChem CID 2751697) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is 4-[8-methoxy-4-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[8-methoxy-4-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-2-yl]-N,N-dimethylaniline
PubChem CID2751697
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name4-[8-methoxy-4-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-2-yl]-N,N-dimethylaniline
SMILESCOc1ccc(C2=CC(c3ccc(N(C)C)cc3)Sc3cc(OC)ccc3N2)cc1
InChIInChI=1S/C25H26N2O2S/c1-27(2)19-9-5-18(6-10-19)24-16-23(17-7-11-20(28-3)12-8-17)26-22-14-13-21(29-4)15-25(22)30-24/h5-16,24,26H,1-4H3
InChIKeyRXQNMWIFHUHAEH-UHFFFAOYSA-N
XLogP6.07
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-methoxy-4-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[8-methoxy-4-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-2-yl]-N,N-dimethylaniline (CID 2751697) is 4-[8-methoxy-4-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[8-methoxy-4-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[8-methoxy-4-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-2-yl]-N,N-dimethylaniline is COc1ccc(C2=CC(c3ccc(N(C)C)cc3)Sc3cc(OC)ccc3N2)cc1.
What is the InChIKey of 4-[8-methoxy-4-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-2-yl]-N,N-dimethylaniline?
The InChIKey is RXQNMWIFHUHAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-27(2)19-9-5-18(6-10-19)24-16-23(17-7-11-20(28-3)12-8-17)26-22-14-13-21(29-4)15-25(22)30-24/h5-16,24,26H,1-4H3.
What are the key properties of 4-[8-methoxy-4-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-2-yl]-N,N-dimethylaniline?
4-[8-methoxy-4-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-2-yl]-N,N-dimethylaniline has a molecular weight of 418.56 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-methoxy-4-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 2751697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).