(2R)-2-methyl-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C21H24N4O2S — CID 97347955

About (2R)-2-methyl-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

(2R)-2-methyl-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 97347955) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is (2R)-2-methyl-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2R)-2-methyl-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
• PubChem CID: 97347955
• Molecular Formula: C21H24N4O2S
• Molecular Weight: 396.52 g/mol
• Exact Mass: 396.16
• IUPAC Name: (2R)-2-methyl-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
• SMILES: Cc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)c(N2CCCC2)n1
• InChI: InChI=1S/C21H24N4O2S/c1-13-5-6-16(19(23-13)25-9-3-4-10-25)12-22-21(27)15-7-8-18-17(11-15)24-20(26)14(2)28-18/h5-8,11,14H,3-4,9-10,12H2,1-2H3,(H,22,27)(H,24,26)/t14-/m1/s1
• InChIKey: XOARQFSTVWVMMO-CQSZACIVSA-N
• XLogP: 3.35
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.52
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2R)-2-methyl-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 97347955) is (2R)-2-methyl-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for (2R)-2-methyl-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for (2R)-2-methyl-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is Cc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)c(N2CCCC2)n1.

What is the InChIKey of (2R)-2-methyl-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The InChIKey is XOARQFSTVWVMMO-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-13-5-6-16(19(23-13)25-9-3-4-10-25)12-22-21(27)15-7-8-18-17(11-15)24-20(26)14(2)28-18/h5-8,11,14H,3-4,9-10,12H2,1-2H3,(H,22,27)(H,24,26)/t14-/m1/s1.

What are the key properties of (2R)-2-methyl-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

(2R)-2-methyl-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 396.52 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-methyl-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 97347955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).