4-benzoyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide

C28H29N3O4S — CID 24892426

IUPAC4-benzoyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
SMILESCOc1cc2nc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2cc1OC
InChIInChI=1S/C28H29N3O4S/c1-30(2)15-8-16-31(28-29-22-17-23(34-3)24(35-4)18-25(22)36-28)27(33)21-13-11-20(12-14-21)26(32)19-9-6-5-7-10-19/h5-7,9-14,17-18H,8,15-16H2,1-4H3
InChIKeyGZBWXPKYCDZWBQ-UHFFFAOYSA-N
MW503.62 g/mol
LogP5.14
Rot. Bonds10

About 4-benzoyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide

4-benzoyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 24892426) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is 4-benzoyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

Compound Name4-benzoyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
PubChem CID24892426
Molecular FormulaC28H29N3O4S
Molecular Weight503.62 g/mol
Exact Mass503.19
IUPAC Name4-benzoyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
SMILESCOc1cc2nc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2cc1OC
InChIInChI=1S/C28H29N3O4S/c1-30(2)15-8-16-31(28-29-22-17-23(34-3)24(35-4)18-25(22)36-28)27(33)21-13-11-20(12-14-21)26(32)19-9-6-5-7-10-19/h5-7,9-14,17-18H,8,15-16H2,1-4H3
InChIKeyGZBWXPKYCDZWBQ-UHFFFAOYSA-N
XLogP5.14
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?
The IUPAC name of 4-benzoyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (CID 24892426) is 4-benzoyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.
What is the SMILES notation for 4-benzoyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?
The canonical SMILES for 4-benzoyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is COc1cc2nc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2cc1OC.
What is the InChIKey of 4-benzoyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?
The InChIKey is GZBWXPKYCDZWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-30(2)15-8-16-31(28-29-22-17-23(34-3)24(35-4)18-25(22)36-28)27(33)21-13-11-20(12-14-21)26(32)19-9-6-5-7-10-19/h5-7,9-14,17-18H,8,15-16H2,1-4H3.
What are the key properties of 4-benzoyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?
4-benzoyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 503.62 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 24892426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).