N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfonylbenzamide

C20H23N3O3S2 — CID 7580125

IUPACN-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfonylbenzamide
SMILESCN(C)CCCN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1nc2ccccc2s1
InChIInChI=1S/C20H23N3O3S2/c1-22(2)13-6-14-23(20-21-17-7-4-5-8-18(17)27-20)19(24)15-9-11-16(12-10-15)28(3,25)26/h4-5,7-12H,6,13-14H2,1-3H3
InChIKeyFPEZWDQTWWQULF-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.30
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfonylbenzamide

N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfonylbenzamide (PubChem CID 7580125) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfonylbenzamide
PubChem CID7580125
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfonylbenzamide
SMILESCN(C)CCCN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1nc2ccccc2s1
InChIInChI=1S/C20H23N3O3S2/c1-22(2)13-6-14-23(20-21-17-7-4-5-8-18(17)27-20)19(24)15-9-11-16(12-10-15)28(3,25)26/h4-5,7-12H,6,13-14H2,1-3H3
InChIKeyFPEZWDQTWWQULF-UHFFFAOYSA-N
XLogP3.30
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 41027125
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride
CID 44927861
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-piperidin-1-ylsulfonylbenzamide
CID 41027051
N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide
CID 41027090
N-[3-(dimethylamino)propyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16799965
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 41027105
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 44929489
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 41047022
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43985919
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride
CID 44929553
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride
CID 44929496
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride
CID 44929513

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfonylbenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfonylbenzamide (CID 7580125) is N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfonylbenzamide is CN(C)CCCN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfonylbenzamide?
The InChIKey is FPEZWDQTWWQULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-22(2)13-6-14-23(20-21-17-7-4-5-8-18(17)27-20)19(24)15-9-11-16(12-10-15)28(3,25)26/h4-5,7-12H,6,13-14H2,1-3H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfonylbenzamide?
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfonylbenzamide has a molecular weight of 417.56 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 7580125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).