[3-[[4-[[2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypyrrolidin-1-yl)methanone

C23H29N5O3S2 — CID 136644544

About [3-[[4-[[2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypyrrolidin-1-yl)methanone

[3-[[4-[[2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 136644544) has the molecular formula C23H29N5O3S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is [3-[[4-[[2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

• Compound Name: [3-[[4-[[2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypyrrolidin-1-yl)methanone
• PubChem CID: 136644544
• Molecular Formula: C23H29N5O3S2
• Molecular Weight: 487.65 g/mol
• Exact Mass: 487.17
• IUPAC Name: [3-[[4-[[2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypyrrolidin-1-yl)methanone
• SMILES: Cc1ccc(C(Nc2nsnc2Nc2cccc(C(=O)N3CCC(O)C3)c2O)C(C)(C)C)s1
• InChI: InChI=1S/C23H29N5O3S2/c1-13-8-9-17(32-13)19(23(2,3)4)25-21-20(26-33-27-21)24-16-7-5-6-15(18(16)30)22(31)28-11-10-14(29)12-28/h5-9,14,19,29-30H,10-12H2,1-4H3,(H,24,26)(H,25,27)
• InChIKey: PDKSIIVWRLQULX-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 110.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.65
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[[2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypyrrolidin-1-yl)methanone?

The IUPAC name of [3-[[4-[[2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 136644544) is [3-[[4-[[2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypyrrolidin-1-yl)methanone.

What is the SMILES notation for [3-[[4-[[2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypyrrolidin-1-yl)methanone?

The canonical SMILES for [3-[[4-[[2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypyrrolidin-1-yl)methanone is Cc1ccc(C(Nc2nsnc2Nc2cccc(C(=O)N3CCC(O)C3)c2O)C(C)(C)C)s1.

What is the InChIKey of [3-[[4-[[2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypyrrolidin-1-yl)methanone?

The InChIKey is PDKSIIVWRLQULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S2/c1-13-8-9-17(32-13)19(23(2,3)4)25-21-20(26-33-27-21)24-16-7-5-6-15(18(16)30)22(31)28-11-10-14(29)12-28/h5-9,14,19,29-30H,10-12H2,1-4H3,(H,24,26)(H,25,27).

What are the key properties of [3-[[4-[[2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypyrrolidin-1-yl)methanone?

[3-[[4-[[2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 487.65 g/mol, XLogP of 4.76, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-[[2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 136644544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).