2-methyl-5-[(1R,5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole;hydrochloride

C25H29ClN6S2 — CID 162309641

About 2-methyl-5-[(1R,5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole;hydrochloride

2-methyl-5-[(1R,5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole;hydrochloride (PubChem CID 162309641) has the molecular formula C25H29ClN6S2 and a molecular weight of 513.14 g/mol. Its IUPAC name is 2-methyl-5-[(1R,5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole;hydrochloride.

Molecular Properties

• Compound Name: 2-methyl-5-[(1R,5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole;hydrochloride
• PubChem CID: 162309641
• Molecular Formula: C25H29ClN6S2
• Molecular Weight: 513.14 g/mol
• Exact Mass: 512.16
• IUPAC Name: 2-methyl-5-[(1R,5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole;hydrochloride
• SMILES: Cc1ccc(-c2nnc(SCCCN3C[C@H]4C[C@@]4(c4ccc5sc(C)nc5c4)C3)n2C)cn1.Cl
• InChI: InChI=1S/C25H28N6S2.ClH/c1-16-5-6-18(13-26-16)23-28-29-24(30(23)3)32-10-4-9-31-14-20-12-25(20,15-31)19-7-8-22-21(11-19)27-17(2)33-22;/h5-8,11,13,20H,4,9-10,12,14-15H2,1-3H3;1H/t20-,25+;/m1./s1
• InChIKey: UMFJOCCCSLOJHD-NLEDUAFPSA-N
• XLogP: 5.28
• TPSA: 59.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.14
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(1R,5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole;hydrochloride?

The IUPAC name of 2-methyl-5-[(1R,5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole;hydrochloride (CID 162309641) is 2-methyl-5-[(1R,5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole;hydrochloride.

What is the SMILES notation for 2-methyl-5-[(1R,5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole;hydrochloride?

The canonical SMILES for 2-methyl-5-[(1R,5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole;hydrochloride is Cc1ccc(-c2nnc(SCCCN3C[C@H]4C[C@@]4(c4ccc5sc(C)nc5c4)C3)n2C)cn1.Cl.

What is the InChIKey of 2-methyl-5-[(1R,5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole;hydrochloride?

The InChIKey is UMFJOCCCSLOJHD-NLEDUAFPSA-N. The full InChI is InChI=1S/C25H28N6S2.ClH/c1-16-5-6-18(13-26-16)23-28-29-24(30(23)3)32-10-4-9-31-14-20-12-25(20,15-31)19-7-8-22-21(11-19)27-17(2)33-22;/h5-8,11,13,20H,4,9-10,12,14-15H2,1-3H3;1H/t20-,25+;/m1./s1.

What are the key properties of 2-methyl-5-[(1R,5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole;hydrochloride?

2-methyl-5-[(1R,5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole;hydrochloride has a molecular weight of 513.14 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[(1R,5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 162309641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).