N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide

C20H23N3O3S2 — CID 8702817

IUPACN-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1ccc(C(=O)N(CCN(C)C)c2nc3c(S(C)(=O)=O)cccc3s2)cc1
InChIInChI=1S/C20H23N3O3S2/c1-14-8-10-15(11-9-14)19(24)23(13-12-22(2)3)20-21-18-16(27-20)6-5-7-17(18)28(4,25)26/h5-11H,12-13H2,1-4H3
InChIKeyYQNMUDJSHNHXDN-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.22
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide

N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 8702817) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID8702817
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC NameN-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1ccc(C(=O)N(CCN(C)C)c2nc3c(S(C)(=O)=O)cccc3s2)cc1
InChIInChI=1S/C20H23N3O3S2/c1-14-8-10-15(11-9-14)19(24)23(13-12-22(2)3)20-21-18-16(27-20)6-5-7-17(18)28(4,25)26/h5-11H,12-13H2,1-4H3
InChIKeyYQNMUDJSHNHXDN-UHFFFAOYSA-N
XLogP3.22
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946756
4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946765
2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946789
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 8702831
N-[2-(diethylamino)ethyl]-3,4-dimethyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946931
4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946919
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 41046065
4-(dimethylamino)-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7489824
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 74769042
N-[2-(dimethylamino)ethyl]-2-(4-methylsulfanylphenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44946887
N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride
CID 44947043
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 43958787

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide (CID 8702817) is N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide is Cc1ccc(C(=O)N(CCN(C)C)c2nc3c(S(C)(=O)=O)cccc3s2)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is YQNMUDJSHNHXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-14-8-10-15(11-9-14)19(24)23(13-12-22(2)3)20-21-18-16(27-20)6-5-7-17(18)28(4,25)26/h5-11H,12-13H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 417.56 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 8702817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).