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

C28H30ClN3O4S — CID 24892425

IUPAC4-benzoyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
SMILESCOc1cc2nc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2cc1OC.Cl
InChIInChI=1S/C28H29N3O4S.ClH/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;1H
InChIKeyLRWKQKUTPQRXPA-UHFFFAOYSA-N
MW540.09 g/mol
LogP5.56
Rot. Bonds10

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

4-benzoyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride (PubChem CID 24892425) has the molecular formula C28H30ClN3O4S and a molecular weight of 540.09 g/mol. Its IUPAC name is 4-benzoyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-benzoyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
PubChem CID24892425
Molecular FormulaC28H30ClN3O4S
Molecular Weight540.09 g/mol
Exact Mass539.16
IUPAC Name4-benzoyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
SMILESCOc1cc2nc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2cc1OC.Cl
InChIInChI=1S/C28H29N3O4S.ClH/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;1H
InChIKeyLRWKQKUTPQRXPA-UHFFFAOYSA-N
XLogP5.56
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.09
LogP ≤ 55.56
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;hydrochloride?
The IUPAC name of 4-benzoyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride (CID 24892425) is 4-benzoyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride.
What is the SMILES notation for 4-benzoyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride?
The canonical SMILES for 4-benzoyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride is COc1cc2nc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2cc1OC.Cl.
What is the InChIKey of 4-benzoyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride?
The InChIKey is LRWKQKUTPQRXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S.ClH/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;1H.
What are the key properties of 4-benzoyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride?
4-benzoyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride has a molecular weight of 540.09 g/mol, XLogP of 5.56, 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;hydrochloride is sourced from PubChem (CID 24892425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).