N-(1,3-benzothiazol-2-yl)-5-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-carboxamide

C19H21N3O4S2 — CID 51894306

IUPACN-(1,3-benzothiazol-2-yl)-5-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-carboxamide
SMILESCc1oc(C(=O)Nc2nc3ccccc3s2)cc1S(=O)(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C19H21N3O4S2/c1-12-6-5-9-22(11-12)28(24,25)17-10-15(26-13(17)2)18(23)21-19-20-14-7-3-4-8-16(14)27-19/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3,(H,20,21,23)/t12-/m0/s1
InChIKeyCOUJEXFZXVEDTJ-LBPRGKRZSA-N
MW419.53 g/mol
LogP3.87
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-5-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-carboxamide

N-(1,3-benzothiazol-2-yl)-5-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-carboxamide (PubChem CID 51894306) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-5-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-5-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-carboxamide
PubChem CID51894306
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC NameN-(1,3-benzothiazol-2-yl)-5-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-carboxamide
SMILESCc1oc(C(=O)Nc2nc3ccccc3s2)cc1S(=O)(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C19H21N3O4S2/c1-12-6-5-9-22(11-12)28(24,25)17-10-15(26-13(17)2)18(23)21-19-20-14-7-3-4-8-16(14)27-19/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3,(H,20,21,23)/t12-/m0/s1
InChIKeyCOUJEXFZXVEDTJ-LBPRGKRZSA-N
XLogP3.87
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N,5-dimethyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 55759058
4-(3-methylpiperidin-1-yl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide
CID 3333979
N-(1,3-benzothiazol-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2634004
5-methyl-N-naphthalen-2-yl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 78883946
N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 4228919
5-methyl-N-[2-(propan-2-ylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 55965207
2-[1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 3223527
N-(1,3-benzothiazol-2-yl)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 40616224
N-(1,3-benzothiazol-2-yl)-2-chloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 26370645
3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 115581786
N-(1,3-benzothiazol-2-yl)-3,5-dimethylpiperidine-1-carboxamide
CID 46699373
4-(3-hydroxypiperidin-1-yl)sulfonyl-5-methylfuran-2-carboxylic acid
CID 62804142

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-5-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-5-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-carboxamide (CID 51894306) is N-(1,3-benzothiazol-2-yl)-5-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-5-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-5-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-carboxamide is Cc1oc(C(=O)Nc2nc3ccccc3s2)cc1S(=O)(=O)N1CCC[C@H](C)C1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-5-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-carboxamide?
The InChIKey is COUJEXFZXVEDTJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-12-6-5-9-22(11-12)28(24,25)17-10-15(26-13(17)2)18(23)21-19-20-14-7-3-4-8-16(14)27-19/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3,(H,20,21,23)/t12-/m0/s1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-5-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-carboxamide?
N-(1,3-benzothiazol-2-yl)-5-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-5-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-carboxamide is sourced from PubChem (CID 51894306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).