[1-(6-isoquinolin-5-yl-2-pyridinyl)piperidin-4-yl]methyl-(1,3-thiazol-4-ylmethyl)carbamic acid

C25H25N5O2S — CID 67394825

About [1-(6-isoquinolin-5-yl-2-pyridinyl)piperidin-4-yl]methyl-(1,3-thiazol-4-ylmethyl)carbamic acid

[1-(6-isoquinolin-5-yl-2-pyridinyl)piperidin-4-yl]methyl-(1,3-thiazol-4-ylmethyl)carbamic acid (PubChem CID 67394825) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is [1-(6-isoquinolin-5-yl-2-pyridinyl)piperidin-4-yl]methyl-(1,3-thiazol-4-ylmethyl)carbamic acid.

Molecular Properties

• Compound Name: [1-(6-isoquinolin-5-yl-2-pyridinyl)piperidin-4-yl]methyl-(1,3-thiazol-4-ylmethyl)carbamic acid
• PubChem CID: 67394825
• Molecular Formula: C25H25N5O2S
• Molecular Weight: 459.58 g/mol
• Exact Mass: 459.17
• IUPAC Name: [1-(6-isoquinolin-5-yl-2-pyridinyl)piperidin-4-yl]methyl-(1,3-thiazol-4-ylmethyl)carbamic acid
• SMILES: O=C(O)N(Cc1cscn1)CC1CCN(c2cccc(-c3cccc4cnccc34)n2)CC1
• InChI: InChI=1S/C25H25N5O2S/c31-25(32)30(15-20-16-33-17-27-20)14-18-8-11-29(12-9-18)24-6-2-5-23(28-24)22-4-1-3-19-13-26-10-7-21(19)22/h1-7,10,13,16-18H,8-9,11-12,14-15H2,(H,31,32)
• InChIKey: ONKCCUNLJVROJP-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.58
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-(6-isoquinolin-5-yl-2-pyridinyl)piperidin-4-yl]methyl-(1,3-thiazol-4-ylmethyl)carbamic acid?

The IUPAC name of [1-(6-isoquinolin-5-yl-2-pyridinyl)piperidin-4-yl]methyl-(1,3-thiazol-4-ylmethyl)carbamic acid (CID 67394825) is [1-(6-isoquinolin-5-yl-2-pyridinyl)piperidin-4-yl]methyl-(1,3-thiazol-4-ylmethyl)carbamic acid.

What is the SMILES notation for [1-(6-isoquinolin-5-yl-2-pyridinyl)piperidin-4-yl]methyl-(1,3-thiazol-4-ylmethyl)carbamic acid?

The canonical SMILES for [1-(6-isoquinolin-5-yl-2-pyridinyl)piperidin-4-yl]methyl-(1,3-thiazol-4-ylmethyl)carbamic acid is O=C(O)N(Cc1cscn1)CC1CCN(c2cccc(-c3cccc4cnccc34)n2)CC1.

What is the InChIKey of [1-(6-isoquinolin-5-yl-2-pyridinyl)piperidin-4-yl]methyl-(1,3-thiazol-4-ylmethyl)carbamic acid?

The InChIKey is ONKCCUNLJVROJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c31-25(32)30(15-20-16-33-17-27-20)14-18-8-11-29(12-9-18)24-6-2-5-23(28-24)22-4-1-3-19-13-26-10-7-21(19)22/h1-7,10,13,16-18H,8-9,11-12,14-15H2,(H,31,32).

What are the key properties of [1-(6-isoquinolin-5-yl-2-pyridinyl)piperidin-4-yl]methyl-(1,3-thiazol-4-ylmethyl)carbamic acid?

[1-(6-isoquinolin-5-yl-2-pyridinyl)piperidin-4-yl]methyl-(1,3-thiazol-4-ylmethyl)carbamic acid has a molecular weight of 459.58 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(6-isoquinolin-5-yl-2-pyridinyl)piperidin-4-yl]methyl-(1,3-thiazol-4-ylmethyl)carbamic acid is sourced from PubChem (CID 67394825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).