4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-1,3-benzodioxol-5-yl]-2-methylbut-3-yn-2-ol

C27H30N4O4S — CID 170056378

About 4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-1,3-benzodioxol-5-yl]-2-methylbut-3-yn-2-ol

4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-1,3-benzodioxol-5-yl]-2-methylbut-3-yn-2-ol (PubChem CID 170056378) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is 4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-1,3-benzodioxol-5-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-1,3-benzodioxol-5-yl]-2-methylbut-3-yn-2-ol
• PubChem CID: 170056378
• Molecular Formula: C27H30N4O4S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.20
• IUPAC Name: 4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-1,3-benzodioxol-5-yl]-2-methylbut-3-yn-2-ol
• SMILES: CN1CCC(c2ncc(-c3cnc(N)c(OCc4cc(C#CC(C)(C)O)cc5c4OCO5)c3)s2)CC1
• InChI: InChI=1S/C27H30N4O4S/c1-27(2,32)7-4-17-10-20(24-21(11-17)34-16-35-24)15-33-22-12-19(13-29-25(22)28)23-14-30-26(36-23)18-5-8-31(3)9-6-18/h10-14,18,32H,5-6,8-9,15-16H2,1-3H3,(H2,28,29)
• InChIKey: MIJVXPBXXGSYRP-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-1,3-benzodioxol-5-yl]-2-methylbut-3-yn-2-ol?

The IUPAC name of 4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-1,3-benzodioxol-5-yl]-2-methylbut-3-yn-2-ol (CID 170056378) is 4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-1,3-benzodioxol-5-yl]-2-methylbut-3-yn-2-ol.

What is the SMILES notation for 4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-1,3-benzodioxol-5-yl]-2-methylbut-3-yn-2-ol?

The canonical SMILES for 4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-1,3-benzodioxol-5-yl]-2-methylbut-3-yn-2-ol is CN1CCC(c2ncc(-c3cnc(N)c(OCc4cc(C#CC(C)(C)O)cc5c4OCO5)c3)s2)CC1.

What is the InChIKey of 4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-1,3-benzodioxol-5-yl]-2-methylbut-3-yn-2-ol?

The InChIKey is MIJVXPBXXGSYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-27(2,32)7-4-17-10-20(24-21(11-17)34-16-35-24)15-33-22-12-19(13-29-25(22)28)23-14-30-26(36-23)18-5-8-31(3)9-6-18/h10-14,18,32H,5-6,8-9,15-16H2,1-3H3,(H2,28,29).

What are the key properties of 4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-1,3-benzodioxol-5-yl]-2-methylbut-3-yn-2-ol?

4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-1,3-benzodioxol-5-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 506.63 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-1,3-benzodioxol-5-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 170056378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).