[5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] N-butylcarbamate

C25H32FN3O4S — CID 14892268

IUPAC[5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] N-butylcarbamate
SMILESCCCCNC(=O)OC1C(=O)N(CCN(C)C)c2ccc(F)cc2SC1c1ccc(OC)cc1
InChIInChI=1S/C25H32FN3O4S/c1-5-6-13-27-25(31)33-22-23(17-7-10-19(32-4)11-8-17)34-21-16-18(26)9-12-20(21)29(24(22)30)15-14-28(2)3/h7-12,16,22-23H,5-6,13-15H2,1-4H3,(H,27,31)
InChIKeyLCMWXUDAUUSJAA-UHFFFAOYSA-N
MW489.61 g/mol
LogP4.47
Rot. Bonds9

About [5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] N-butylcarbamate

[5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] N-butylcarbamate (PubChem CID 14892268) has the molecular formula C25H32FN3O4S and a molecular weight of 489.61 g/mol. Its IUPAC name is [5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] N-butylcarbamate.

Molecular Properties

Compound Name[5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] N-butylcarbamate
PubChem CID14892268
Molecular FormulaC25H32FN3O4S
Molecular Weight489.61 g/mol
Exact Mass489.21
IUPAC Name[5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] N-butylcarbamate
SMILESCCCCNC(=O)OC1C(=O)N(CCN(C)C)c2ccc(F)cc2SC1c1ccc(OC)cc1
InChIInChI=1S/C25H32FN3O4S/c1-5-6-13-27-25(31)33-22-23(17-7-10-19(32-4)11-8-17)34-21-16-18(26)9-12-20(21)29(24(22)30)15-14-28(2)3/h7-12,16,22-23H,5-6,13-15H2,1-4H3,(H,27,31)
InChIKeyLCMWXUDAUUSJAA-UHFFFAOYSA-N
XLogP4.47
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] N-butylcarbamate?
The IUPAC name of [5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] N-butylcarbamate (CID 14892268) is [5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] N-butylcarbamate.
What is the SMILES notation for [5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] N-butylcarbamate?
The canonical SMILES for [5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] N-butylcarbamate is CCCCNC(=O)OC1C(=O)N(CCN(C)C)c2ccc(F)cc2SC1c1ccc(OC)cc1.
What is the InChIKey of [5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] N-butylcarbamate?
The InChIKey is LCMWXUDAUUSJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O4S/c1-5-6-13-27-25(31)33-22-23(17-7-10-19(32-4)11-8-17)34-21-16-18(26)9-12-20(21)29(24(22)30)15-14-28(2)3/h7-12,16,22-23H,5-6,13-15H2,1-4H3,(H,27,31).
What are the key properties of [5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] N-butylcarbamate?
[5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] N-butylcarbamate has a molecular weight of 489.61 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] N-butylcarbamate is sourced from PubChem (CID 14892268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).