N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide

C22H25N3O3S2 — CID 41440007

IUPACN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N(C)Cc3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C22H25N3O3S2/c1-16-6-5-13-25(14-16)30(27,28)18-11-9-17(10-12-18)22(26)24(2)15-21-23-19-7-3-4-8-20(19)29-21/h3-4,7-12,16H,5-6,13-15H2,1-2H3/t16-/m1/s1
InChIKeyKQBAKPXVHZNKLR-MRXNPFEDSA-N
MW443.59 g/mol
LogP3.99
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide (PubChem CID 41440007) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
PubChem CID41440007
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N(C)Cc3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C22H25N3O3S2/c1-16-6-5-13-25(14-16)30(27,28)18-11-9-17(10-12-18)22(26)24(2)15-21-23-19-7-3-4-8-20(19)29-21/h3-4,7-12,16H,5-6,13-15H2,1-2H3/t16-/m1/s1
InChIKeyKQBAKPXVHZNKLR-MRXNPFEDSA-N
XLogP3.99
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43985919
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(phenylsulfamoyl)benzamide
CID 26419057
N-(1,3-benzothiazol-2-ylmethyl)-4-(butan-2-ylsulfamoyl)-N-methylbenzamide
CID 46787802
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 32622153
N,N-diethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 78777244
N-(1,3-benzothiazol-2-ylmethyl)-4-benzoyl-N-methylbenzamide
CID 18117572
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43958608
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-ethoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 39966577
N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 16546951
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 43988025
N-(1,3-benzothiazol-2-ylmethyl)-3-[cyclohexyl(methyl)sulfamoyl]-N-methylbenzamide
CID 17411471
4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide (CID 41440007) is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide is C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N(C)Cc3nc4ccccc4s3)cc2)C1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The InChIKey is KQBAKPXVHZNKLR-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-16-6-5-13-25(14-16)30(27,28)18-11-9-17(10-12-18)22(26)24(2)15-21-23-19-7-3-4-8-20(19)29-21/h3-4,7-12,16H,5-6,13-15H2,1-2H3/t16-/m1/s1.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide?
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide has a molecular weight of 443.59 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 41440007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).