N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride

C23H30ClN3O4S2 — CID 44931910

IUPACN-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
SMILESCCOc1ccc2nc(N(CCCN(C)C)C(=O)c3cccc(S(=O)(=O)CC)c3)sc2c1.Cl
InChIInChI=1S/C23H29N3O4S2.ClH/c1-5-30-18-11-12-20-21(16-18)31-23(24-20)26(14-8-13-25(3)4)22(27)17-9-7-10-19(15-17)32(28,29)6-2;/h7,9-12,15-16H,5-6,8,13-14H2,1-4H3;1H
InChIKeyQYMGJCBPZNZMBQ-UHFFFAOYSA-N
MW512.10 g/mol
LogP4.51
Rot. Bonds10

About N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride (PubChem CID 44931910) has the molecular formula C23H30ClN3O4S2 and a molecular weight of 512.10 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
PubChem CID44931910
Molecular FormulaC23H30ClN3O4S2
Molecular Weight512.10 g/mol
Exact Mass511.14
IUPAC NameN-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
SMILESCCOc1ccc2nc(N(CCCN(C)C)C(=O)c3cccc(S(=O)(=O)CC)c3)sc2c1.Cl
InChIInChI=1S/C23H29N3O4S2.ClH/c1-5-30-18-11-12-20-21(16-18)31-23(24-20)26(14-8-13-25(3)4)22(27)17-9-7-10-19(15-17)32(28,29)6-2;/h7,9-12,15-16H,5-6,8,13-14H2,1-4H3;1H
InChIKeyQYMGJCBPZNZMBQ-UHFFFAOYSA-N
XLogP4.51
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.10
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(dimethylamino)ethyl]-3-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41045030
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7512091
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 44932040
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 43963555
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide;hydrochloride
CID 44929710
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride
CID 44923029
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 44928240
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride
CID 44929762
methyl 4-[3-(dimethylamino)propyl-(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41347011
N-[2-(dimethylamino)ethyl]-3,4-diethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43961088
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 43963556
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-naphthalen-1-ylacetamide;hydrochloride
CID 44929779

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride (CID 44931910) is N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride is CCOc1ccc2nc(N(CCCN(C)C)C(=O)c3cccc(S(=O)(=O)CC)c3)sc2c1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride?
The InChIKey is QYMGJCBPZNZMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S2.ClH/c1-5-30-18-11-12-20-21(16-18)31-23(24-20)26(14-8-13-25(3)4)22(27)17-9-7-10-19(15-17)32(28,29)6-2;/h7,9-12,15-16H,5-6,8,13-14H2,1-4H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride has a molecular weight of 512.10 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44931910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).