3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide

C21H23N3O3S2 — CID 4245592

IUPAC3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1ccc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCCC4)cc3s2)cc1C
InChIInChI=1S/C21H23N3O3S2/c1-14-6-7-16(12-15(14)2)20(25)23-21-22-18-9-8-17(13-19(18)28-21)29(26,27)24-10-4-3-5-11-24/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,23,25)
InChIKeyMFUZQJIQDKQJML-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.34
Rot. Bonds4

About 3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide

3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 4245592) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID4245592
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1ccc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCCC4)cc3s2)cc1C
InChIInChI=1S/C21H23N3O3S2/c1-14-6-7-16(12-15(14)2)20(25)23-21-22-18-9-8-17(13-19(18)28-21)29(26,27)24-10-4-3-5-11-24/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,23,25)
InChIKeyMFUZQJIQDKQJML-UHFFFAOYSA-N
XLogP4.34
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3671432
4-iodo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4572291
4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 2701476
4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 2334654
4-(bromomethyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3345970
N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 1265057
N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 4172951
N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide
CID 146421246
4-(1,3-dioxoisoindol-2-yl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3464705
2-methyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 4295098
N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 4139191
2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 4112345

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide (CID 4245592) is 3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide is Cc1ccc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCCC4)cc3s2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is MFUZQJIQDKQJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-14-6-7-16(12-15(14)2)20(25)23-21-22-18-9-8-17(13-19(18)28-21)29(26,27)24-10-4-3-5-11-24/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,23,25).
What are the key properties of 3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 429.57 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 4245592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).