(2-methyl-1,3-benzothiazol-6-yl)-[(3S)-3-[5-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]methanone

C25H25N5OS — CID 95813661

About (2-methyl-1,3-benzothiazol-6-yl)-[(3S)-3-[5-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]methanone

(2-methyl-1,3-benzothiazol-6-yl)-[(3S)-3-[5-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]methanone (PubChem CID 95813661) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is (2-methyl-1,3-benzothiazol-6-yl)-[(3S)-3-[5-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2-methyl-1,3-benzothiazol-6-yl)-[(3S)-3-[5-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]methanone
• PubChem CID: 95813661
• Molecular Formula: C25H25N5OS
• Molecular Weight: 443.58 g/mol
• Exact Mass: 443.18
• IUPAC Name: (2-methyl-1,3-benzothiazol-6-yl)-[(3S)-3-[5-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]methanone
• SMILES: Cc1nc2ccc(C(=O)N3CCC[C@H](c4ccc(Nc5ncccc5C)cn4)C3)cc2s1
• InChI: InChI=1S/C25H25N5OS/c1-16-5-3-11-26-24(16)29-20-8-10-21(27-14-20)19-6-4-12-30(15-19)25(31)18-7-9-22-23(13-18)32-17(2)28-22/h3,5,7-11,13-14,19H,4,6,12,15H2,1-2H3,(H,26,29)/t19-/m0/s1
• InChIKey: ZXPIMAQPJPSEMV-IBGZPJMESA-N
• XLogP: 5.47
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.58
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-benzothiazol-6-yl)-[(3S)-3-[5-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]methanone?

The IUPAC name of (2-methyl-1,3-benzothiazol-6-yl)-[(3S)-3-[5-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]methanone (CID 95813661) is (2-methyl-1,3-benzothiazol-6-yl)-[(3S)-3-[5-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]methanone.

What is the SMILES notation for (2-methyl-1,3-benzothiazol-6-yl)-[(3S)-3-[5-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]methanone?

The canonical SMILES for (2-methyl-1,3-benzothiazol-6-yl)-[(3S)-3-[5-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]methanone is Cc1nc2ccc(C(=O)N3CCC[C@H](c4ccc(Nc5ncccc5C)cn4)C3)cc2s1.

What is the InChIKey of (2-methyl-1,3-benzothiazol-6-yl)-[(3S)-3-[5-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]methanone?

The InChIKey is ZXPIMAQPJPSEMV-IBGZPJMESA-N. The full InChI is InChI=1S/C25H25N5OS/c1-16-5-3-11-26-24(16)29-20-8-10-21(27-14-20)19-6-4-12-30(15-19)25(31)18-7-9-22-23(13-18)32-17(2)28-22/h3,5,7-11,13-14,19H,4,6,12,15H2,1-2H3,(H,26,29)/t19-/m0/s1.

What are the key properties of (2-methyl-1,3-benzothiazol-6-yl)-[(3S)-3-[5-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]methanone?

(2-methyl-1,3-benzothiazol-6-yl)-[(3S)-3-[5-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]methanone has a molecular weight of 443.58 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-1,3-benzothiazol-6-yl)-[(3S)-3-[5-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]methanone is sourced from PubChem (CID 95813661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).