1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide

C18H19N5O3S2 — CID 3240096

IUPAC1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
SMILESCc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)n1
InChIInChI=1S/C18H19N5O3S2/c1-12-5-2-9-16(19-12)20-18(24)13-6-4-10-23(11-13)28(25,26)15-8-3-7-14-17(15)22-27-21-14/h2-3,5,7-9,13H,4,6,10-11H2,1H3,(H,19,20,24)
InChIKeyMBFOESYPCWPBPU-UHFFFAOYSA-N
MW417.52 g/mol
LogP2.43
Rot. Bonds4

About 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide

1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide (PubChem CID 3240096) has the molecular formula C18H19N5O3S2 and a molecular weight of 417.52 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
PubChem CID3240096
Molecular FormulaC18H19N5O3S2
Molecular Weight417.52 g/mol
Exact Mass417.09
IUPAC Name1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
SMILESCc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)n1
InChIInChI=1S/C18H19N5O3S2/c1-12-5-2-9-16(19-12)20-18(24)13-6-4-10-23(11-13)28(25,26)15-8-3-7-14-17(15)22-27-21-14/h2-3,5,7-9,13H,4,6,10-11H2,1H3,(H,19,20,24)
InChIKeyMBFOESYPCWPBPU-UHFFFAOYSA-N
XLogP2.43
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide?
The IUPAC name of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide (CID 3240096) is 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide is Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)n1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide?
The InChIKey is MBFOESYPCWPBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S2/c1-12-5-2-9-16(19-12)20-18(24)13-6-4-10-23(11-13)28(25,26)15-8-3-7-14-17(15)22-27-21-14/h2-3,5,7-9,13H,4,6,10-11H2,1H3,(H,19,20,24).
What are the key properties of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide?
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide has a molecular weight of 417.52 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 3240096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).