4-benzoyl-N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide

C28H29N3O3S — CID 24892580

IUPAC4-benzoyl-N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCCOc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1
InChIInChI=1S/C28H29N3O3S/c1-4-34-23-15-16-24-25(19-23)35-28(29-24)31(18-8-17-30(2)3)27(33)22-13-11-21(12-14-22)26(32)20-9-6-5-7-10-20/h5-7,9-16,19H,4,8,17-18H2,1-3H3
InChIKeyQXROMDNQEPFDFM-UHFFFAOYSA-N
MW487.63 g/mol
LogP5.52
Rot. Bonds10

About 4-benzoyl-N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide

4-benzoyl-N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 24892580) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 4-benzoyl-N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-benzoyl-N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID24892580
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name4-benzoyl-N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCCOc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1
InChIInChI=1S/C28H29N3O3S/c1-4-34-23-15-16-24-25(19-23)35-28(29-24)31(18-8-17-30(2)3)27(33)22-13-11-21(12-14-22)26(32)20-9-6-5-7-10-20/h5-7,9-16,19H,4,8,17-18H2,1-3H3
InChIKeyQXROMDNQEPFDFM-UHFFFAOYSA-N
XLogP5.52
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-benzoyl-N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide (CID 24892580) is 4-benzoyl-N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-benzoyl-N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-benzoyl-N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide is CCOc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1.
What is the InChIKey of 4-benzoyl-N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is QXROMDNQEPFDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-4-34-23-15-16-24-25(19-23)35-28(29-24)31(18-8-17-30(2)3)27(33)22-13-11-21(12-14-22)26(32)20-9-6-5-7-10-20/h5-7,9-16,19H,4,8,17-18H2,1-3H3.
What are the key properties of 4-benzoyl-N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide?
4-benzoyl-N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 487.63 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 24892580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).