4-benzoyl-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C27H28ClN3O3S — CID 24892047

IUPAC4-benzoyl-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCOc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)nc2c1.Cl
InChIInChI=1S/C27H27N3O3S.ClH/c1-29(2)16-7-17-30(27-28-23-18-22(33-3)14-15-24(23)34-27)26(32)21-12-10-20(11-13-21)25(31)19-8-5-4-6-9-19;/h4-6,8-15,18H,7,16-17H2,1-3H3;1H
InChIKeyUZKZEHYXONEIGY-UHFFFAOYSA-N
MW510.06 g/mol
LogP5.56
Rot. Bonds9

About 4-benzoyl-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

4-benzoyl-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 24892047) has the molecular formula C27H28ClN3O3S and a molecular weight of 510.06 g/mol. Its IUPAC name is 4-benzoyl-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-benzoyl-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID24892047
Molecular FormulaC27H28ClN3O3S
Molecular Weight510.06 g/mol
Exact Mass509.15
IUPAC Name4-benzoyl-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCOc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)nc2c1.Cl
InChIInChI=1S/C27H27N3O3S.ClH/c1-29(2)16-7-17-30(27-28-23-18-22(33-3)14-15-24(23)34-27)26(32)21-12-10-20(11-13-21)25(31)19-8-5-4-6-9-19;/h4-6,8-15,18H,7,16-17H2,1-3H3;1H
InChIKeyUZKZEHYXONEIGY-UHFFFAOYSA-N
XLogP5.56
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.06
LogP ≤ 55.56
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-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of 4-benzoyl-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 24892047) is 4-benzoyl-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for 4-benzoyl-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for 4-benzoyl-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is COc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)nc2c1.Cl.
What is the InChIKey of 4-benzoyl-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is UZKZEHYXONEIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S.ClH/c1-29(2)16-7-17-30(27-28-23-18-22(33-3)14-15-24(23)34-27)26(32)21-12-10-20(11-13-21)25(31)19-8-5-4-6-9-19;/h4-6,8-15,18H,7,16-17H2,1-3H3;1H.
What are the key properties of 4-benzoyl-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
4-benzoyl-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 510.06 g/mol, XLogP of 5.56, 9 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-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 24892047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).