N-[2-(diethylamino)ethyl]-3,4,5-trimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C24H32ClN3O6S2 — CID 44946911

IUPACN-[2-(diethylamino)ethyl]-3,4,5-trimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc2c(S(C)(=O)=O)cccc2s1.Cl
InChIInChI=1S/C24H31N3O6S2.ClH/c1-7-26(8-2)12-13-27(23(28)16-14-17(31-3)22(33-5)18(15-16)32-4)24-25-21-19(34-24)10-9-11-20(21)35(6,29)30;/h9-11,14-15H,7-8,12-13H2,1-6H3;1H
InChIKeyZZQHAKNBULZOGC-UHFFFAOYSA-N
MW558.12 g/mol
LogP4.14
Rot. Bonds11

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

N-[2-(diethylamino)ethyl]-3,4,5-trimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44946911) has the molecular formula C24H32ClN3O6S2 and a molecular weight of 558.12 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-3,4,5-trimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-3,4,5-trimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44946911
Molecular FormulaC24H32ClN3O6S2
Molecular Weight558.12 g/mol
Exact Mass557.14
IUPAC NameN-[2-(diethylamino)ethyl]-3,4,5-trimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc2c(S(C)(=O)=O)cccc2s1.Cl
InChIInChI=1S/C24H31N3O6S2.ClH/c1-7-26(8-2)12-13-27(23(28)16-14-17(31-3)22(33-5)18(15-16)32-4)24-25-21-19(34-24)10-9-11-20(21)35(6,29)30;/h9-11,14-15H,7-8,12-13H2,1-6H3;1H
InChIKeyZZQHAKNBULZOGC-UHFFFAOYSA-N
XLogP4.14
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.12
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-[2-(diethylamino)ethyl]-3,4,5-trimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride with MolForge

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Related Compounds

N-[2-(diethylamino)ethyl]-3,4-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946922
N-[2-(diethylamino)ethyl]-3,4-dimethyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946931
N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 44946926
4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946919
N-[2-(diethylamino)ethyl]-3,4,5-trimethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41346475
3-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925880
3-chloro-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925874
N-[3-(dimethylamino)propyl]-3,4,5-trimethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16799100
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride
CID 44930490
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4,5-triethoxybenzamide;hydrochloride
CID 44926294
N-[2-(diethylamino)ethyl]-4-(dimethylamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925954
N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44946915

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-3,4,5-trimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-3,4,5-trimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44946911) is N-[2-(diethylamino)ethyl]-3,4,5-trimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-3,4,5-trimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-3,4,5-trimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc2c(S(C)(=O)=O)cccc2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-3,4,5-trimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is ZZQHAKNBULZOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S2.ClH/c1-7-26(8-2)12-13-27(23(28)16-14-17(31-3)22(33-5)18(15-16)32-4)24-25-21-19(34-24)10-9-11-20(21)35(6,29)30;/h9-11,14-15H,7-8,12-13H2,1-6H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-3,4,5-trimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
N-[2-(diethylamino)ethyl]-3,4,5-trimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 558.12 g/mol, XLogP of 4.14, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-3,4,5-trimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44946911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).