2-[[4-[2-[(4-tert-butyl-1,3-thiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride

C23H38ClN3O2S3 — CID 67400978

About 2-[[4-[2-[(4-tert-butyl-1,3-thiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride

2-[[4-[2-[(4-tert-butyl-1,3-thiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride (PubChem CID 67400978) has the molecular formula C23H38ClN3O2S3 and a molecular weight of 520.23 g/mol. Its IUPAC name is 2-[[4-[2-[(4-tert-butyl-1,3-thiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[[4-[2-[(4-tert-butyl-1,3-thiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride
• PubChem CID: 67400978
• Molecular Formula: C23H38ClN3O2S3
• Molecular Weight: 520.23 g/mol
• Exact Mass: 519.18
• IUPAC Name: 2-[[4-[2-[(4-tert-butyl-1,3-thiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride
• SMILES: CCCCCCCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1nc(C(C)(C)C)cs1.Cl
• InChI: InChI=1S/C23H37N3O2S3.ClH/c1-7-8-9-10-11-13-26(20-25-18(16-29-20)22(2,3)4)14-12-17-15-30-21(24-17)31-23(5,6)19(27)28;/h15-16H,7-14H2,1-6H3,(H,27,28);1H
• InChIKey: TUHGEQKLJGBPPL-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 66.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.23
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-tert-butyl-1,3-thiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride?

The IUPAC name of 2-[[4-[2-[(4-tert-butyl-1,3-thiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride (CID 67400978) is 2-[[4-[2-[(4-tert-butyl-1,3-thiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride.

What is the SMILES notation for 2-[[4-[2-[(4-tert-butyl-1,3-thiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride?

The canonical SMILES for 2-[[4-[2-[(4-tert-butyl-1,3-thiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride is CCCCCCCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1nc(C(C)(C)C)cs1.Cl.

What is the InChIKey of 2-[[4-[2-[(4-tert-butyl-1,3-thiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride?

The InChIKey is TUHGEQKLJGBPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O2S3.ClH/c1-7-8-9-10-11-13-26(20-25-18(16-29-20)22(2,3)4)14-12-17-15-30-21(24-17)31-23(5,6)19(27)28;/h15-16H,7-14H2,1-6H3,(H,27,28);1H.

What are the key properties of 2-[[4-[2-[(4-tert-butyl-1,3-thiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride?

2-[[4-[2-[(4-tert-butyl-1,3-thiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride has a molecular weight of 520.23 g/mol, XLogP of 7.29, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(4-tert-butyl-1,3-thiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride is sourced from PubChem (CID 67400978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).