(2-methyl-1,3-benzothiazol-6-yl)-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone

C23H23N5OS2 — CID 95832735

About (2-methyl-1,3-benzothiazol-6-yl)-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone

(2-methyl-1,3-benzothiazol-6-yl)-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone (PubChem CID 95832735) has the molecular formula C23H23N5OS2 and a molecular weight of 449.61 g/mol. Its IUPAC name is (2-methyl-1,3-benzothiazol-6-yl)-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2-methyl-1,3-benzothiazol-6-yl)-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone
• PubChem CID: 95832735
• Molecular Formula: C23H23N5OS2
• Molecular Weight: 449.61 g/mol
• Exact Mass: 449.13
• IUPAC Name: (2-methyl-1,3-benzothiazol-6-yl)-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone
• SMILES: Cc1cc(Nc2nc(C)cs2)cc([C@H]2CCCN2C(=O)c2ccc3nc(C)sc3c2)n1
• InChI: InChI=1S/C23H23N5OS2/c1-13-9-17(27-23-25-14(2)12-30-23)11-19(24-13)20-5-4-8-28(20)22(29)16-6-7-18-21(10-16)31-15(3)26-18/h6-7,9-12,20H,4-5,8H2,1-3H3,(H,24,25,27)/t20-/m1/s1
• InChIKey: XKLKALRZHJIZKG-HXUWFJFHSA-N
• XLogP: 5.79
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.61
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-benzothiazol-6-yl)-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone?

The IUPAC name of (2-methyl-1,3-benzothiazol-6-yl)-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone (CID 95832735) is (2-methyl-1,3-benzothiazol-6-yl)-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for (2-methyl-1,3-benzothiazol-6-yl)-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for (2-methyl-1,3-benzothiazol-6-yl)-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone is Cc1cc(Nc2nc(C)cs2)cc([C@H]2CCCN2C(=O)c2ccc3nc(C)sc3c2)n1.

What is the InChIKey of (2-methyl-1,3-benzothiazol-6-yl)-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone?

The InChIKey is XKLKALRZHJIZKG-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23N5OS2/c1-13-9-17(27-23-25-14(2)12-30-23)11-19(24-13)20-5-4-8-28(20)22(29)16-6-7-18-21(10-16)31-15(3)26-18/h6-7,9-12,20H,4-5,8H2,1-3H3,(H,24,25,27)/t20-/m1/s1.

What are the key properties of (2-methyl-1,3-benzothiazol-6-yl)-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone?

(2-methyl-1,3-benzothiazol-6-yl)-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone has a molecular weight of 449.61 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-1,3-benzothiazol-6-yl)-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95832735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).