N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-6-[(3R)-1-methylsulfonylpiperidin-3-yl]pyridine-3-carboxamide

C21H24N4O3S2 — CID 92621993

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-6-[(3R)-1-methylsulfonylpiperidin-3-yl]pyridine-3-carboxamide
SMILESCc1cc(C)c2nc(NC(=O)c3ccc([C@@H]4CCCN(S(C)(=O)=O)C4)nc3)sc2c1
InChIInChI=1S/C21H24N4O3S2/c1-13-9-14(2)19-18(10-13)29-21(23-19)24-20(26)15-6-7-17(22-11-15)16-5-4-8-25(12-16)30(3,27)28/h6-7,9-11,16H,4-5,8,12H2,1-3H3,(H,23,24,26)/t16-/m1/s1
InChIKeyFVMHNJDSXDOYGW-MRXNPFEDSA-N
MW444.58 g/mol
LogP3.70
Rot. Bonds4

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-6-[(3R)-1-methylsulfonylpiperidin-3-yl]pyridine-3-carboxamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-6-[(3R)-1-methylsulfonylpiperidin-3-yl]pyridine-3-carboxamide (PubChem CID 92621993) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-6-[(3R)-1-methylsulfonylpiperidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-6-[(3R)-1-methylsulfonylpiperidin-3-yl]pyridine-3-carboxamide
PubChem CID92621993
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-6-[(3R)-1-methylsulfonylpiperidin-3-yl]pyridine-3-carboxamide
SMILESCc1cc(C)c2nc(NC(=O)c3ccc([C@@H]4CCCN(S(C)(=O)=O)C4)nc3)sc2c1
InChIInChI=1S/C21H24N4O3S2/c1-13-9-14(2)19-18(10-13)29-21(23-19)24-20(26)15-6-7-17(22-11-15)16-5-4-8-25(12-16)30(3,27)28/h6-7,9-11,16H,4-5,8,12H2,1-3H3,(H,23,24,26)/t16-/m1/s1
InChIKeyFVMHNJDSXDOYGW-MRXNPFEDSA-N
XLogP3.70
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 92633613
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 41101367
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7579392
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 24565335
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide
CID 1355448
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 2382444
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 2093055
4,5-dimethyl-2-[6-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-pyridinyl]-1,3-thiazole
CID 124998697
1-cyclopentyl-3-(4,6-dimethyl-1,3-benzothiazol-2-yl)urea
CID 47193596
6-(1-methylsulfonylpiperidin-4-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 92623235
N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-6-[(3S)-1-methylsulfonylpiperidin-3-yl]pyridine-3-carboxamide
CID 92621933

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-6-[(3R)-1-methylsulfonylpiperidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-6-[(3R)-1-methylsulfonylpiperidin-3-yl]pyridine-3-carboxamide (CID 92621993) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-6-[(3R)-1-methylsulfonylpiperidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-6-[(3R)-1-methylsulfonylpiperidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-6-[(3R)-1-methylsulfonylpiperidin-3-yl]pyridine-3-carboxamide is Cc1cc(C)c2nc(NC(=O)c3ccc([C@@H]4CCCN(S(C)(=O)=O)C4)nc3)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-6-[(3R)-1-methylsulfonylpiperidin-3-yl]pyridine-3-carboxamide?
The InChIKey is FVMHNJDSXDOYGW-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-13-9-14(2)19-18(10-13)29-21(23-19)24-20(26)15-6-7-17(22-11-15)16-5-4-8-25(12-16)30(3,27)28/h6-7,9-11,16H,4-5,8,12H2,1-3H3,(H,23,24,26)/t16-/m1/s1.
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-6-[(3R)-1-methylsulfonylpiperidin-3-yl]pyridine-3-carboxamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-6-[(3R)-1-methylsulfonylpiperidin-3-yl]pyridine-3-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-6-[(3R)-1-methylsulfonylpiperidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 92621993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).