4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C25H34ClN3O2S — CID 44926688

IUPAC4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(C(C)(C)C)cc1)c1nc2cc(OC)ccc2s1.Cl
InChIInChI=1S/C25H33N3O2S.ClH/c1-7-27(8-2)15-16-28(23(29)18-9-11-19(12-10-18)25(3,4)5)24-26-21-17-20(30-6)13-14-22(21)31-24;/h9-14,17H,7-8,15-16H2,1-6H3;1H
InChIKeyYMLAPCYOJCGKTN-UHFFFAOYSA-N
MW476.09 g/mol
LogP6.01
Rot. Bonds8

About 4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44926688) has the molecular formula C25H34ClN3O2S and a molecular weight of 476.09 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44926688
Molecular FormulaC25H34ClN3O2S
Molecular Weight476.09 g/mol
Exact Mass475.21
IUPAC Name4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(C(C)(C)C)cc1)c1nc2cc(OC)ccc2s1.Cl
InChIInChI=1S/C25H33N3O2S.ClH/c1-7-27(8-2)15-16-28(23(29)18-9-11-19(12-10-18)25(3,4)5)24-26-21-17-20(30-6)13-14-22(21)31-24;/h9-14,17H,7-8,15-16H2,1-6H3;1H
InChIKeyYMLAPCYOJCGKTN-UHFFFAOYSA-N
XLogP6.01
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.09
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 43960070
N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 43960050
4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959342
N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 41346170
4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7507379
4-chloro-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511225
N-[2-(diethylamino)ethyl]-4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511231
N-[3-(dimethylamino)propyl]-4-methoxy-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7512597
N-[2-(diethylamino)ethyl]-2-methoxy-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511805
N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methoxybenzamide
CID 41345765
2-chloro-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511771
N-[2-(diethylamino)ethyl]-4-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44927961

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of 4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44926688) is 4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for 4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for 4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(C(C)(C)C)cc1)c1nc2cc(OC)ccc2s1.Cl.
What is the InChIKey of 4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is YMLAPCYOJCGKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2S.ClH/c1-7-27(8-2)15-16-28(23(29)18-9-11-19(12-10-18)25(3,4)5)24-26-21-17-20(30-6)13-14-22(21)31-24;/h9-14,17H,7-8,15-16H2,1-6H3;1H.
What are the key properties of 4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 476.09 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44926688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).