N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide

C22H27N3O3S2 — CID 41046342

IUPACN-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
SMILESCc1cc(C)c2sc(N(CCCN(C)C)C(=O)c3ccccc3S(C)(=O)=O)nc2c1
InChIInChI=1S/C22H27N3O3S2/c1-15-13-16(2)20-18(14-15)23-22(29-20)25(12-8-11-24(3)4)21(26)17-9-6-7-10-19(17)30(5,27)28/h6-7,9-10,13-14H,8,11-12H2,1-5H3
InChIKeyNTWZKMVNJGDLFF-UHFFFAOYSA-N
MW445.61 g/mol
LogP3.92
Rot. Bonds7

About N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide

N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide (PubChem CID 41046342) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
PubChem CID41046342
Molecular FormulaC22H27N3O3S2
Molecular Weight445.61 g/mol
Exact Mass445.15
IUPAC NameN-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
SMILESCc1cc(C)c2sc(N(CCCN(C)C)C(=O)c3ccccc3S(C)(=O)=O)nc2c1
InChIInChI=1S/C22H27N3O3S2/c1-15-13-16(2)20-18(14-15)23-22(29-20)25(12-8-11-24(3)4)21(26)17-9-6-7-10-19(17)30(5,27)28/h6-7,9-10,13-14H,8,11-12H2,1-5H3
InChIKeyNTWZKMVNJGDLFF-UHFFFAOYSA-N
XLogP3.92
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide;hydrochloride
CID 44932092
2-chloro-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44931140
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 41348414
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 43964268
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methylsulfonylbenzamide
CID 41045417
N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide;hydrochloride
CID 44931867
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide;hydrochloride
CID 18564032
4-(dimethylamino)-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 7489912
3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium
CID 7512818
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenyl)acetamide
CID 41099730
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41046350
N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44931851

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide (CID 41046342) is N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide is Cc1cc(C)c2sc(N(CCCN(C)C)C(=O)c3ccccc3S(C)(=O)=O)nc2c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide?
The InChIKey is NTWZKMVNJGDLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-15-13-16(2)20-18(14-15)23-22(29-20)25(12-8-11-24(3)4)21(26)17-9-6-7-10-19(17)30(5,27)28/h6-7,9-10,13-14H,8,11-12H2,1-5H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide?
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide has a molecular weight of 445.61 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide is sourced from PubChem (CID 41046342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).