formic acid;N-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxamide

C27H31N5O4S — CID 168974227

About formic acid;N-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxamide

formic acid;N-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxamide (PubChem CID 168974227) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is formic acid;N-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: formic acid;N-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxamide
• PubChem CID: 168974227
• Molecular Formula: C27H31N5O4S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.21
• IUPAC Name: formic acid;N-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxamide
• SMILES: Cc1nc(-c2ccc3ccnc(NC4CC(C(=O)Nc5cc(C)c(CC(C)C)s5)C4)c3c2)no1.O=CO
• InChI: InChI=1S/C26H29N5O2S.CH2O2/c1-14(2)9-22-15(3)10-23(34-22)30-26(32)19-11-20(12-19)29-25-21-13-18(24-28-16(4)33-31-24)6-5-17(21)7-8-27-25;2-1-3/h5-8,10,13-14,19-20H,9,11-12H2,1-4H3,(H,27,29)(H,30,32);1H,(H,2,3)
• InChIKey: KGCLIBHDDVWEGI-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 130.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxamide?

The IUPAC name of formic acid;N-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxamide (CID 168974227) is formic acid;N-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxamide.

What is the SMILES notation for formic acid;N-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxamide?

The canonical SMILES for formic acid;N-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxamide is Cc1nc(-c2ccc3ccnc(NC4CC(C(=O)Nc5cc(C)c(CC(C)C)s5)C4)c3c2)no1.O=CO.

What is the InChIKey of formic acid;N-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxamide?

The InChIKey is KGCLIBHDDVWEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S.CH2O2/c1-14(2)9-22-15(3)10-23(34-22)30-26(32)19-11-20(12-19)29-25-21-13-18(24-28-16(4)33-31-24)6-5-17(21)7-8-27-25;2-1-3/h5-8,10,13-14,19-20H,9,11-12H2,1-4H3,(H,27,29)(H,30,32);1H,(H,2,3).

What are the key properties of formic acid;N-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxamide?

formic acid;N-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxamide has a molecular weight of 521.64 g/mol, XLogP of 5.69, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;N-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxamide is sourced from PubChem (CID 168974227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).