2-amino-4-[3-[2-[4-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]oxybutyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;2-methylbutanal;4-methyl-5-[4-(4-methylpentan-2-yl)phenyl]-1,3-thiazole;2-methylpyrrolidine-1-carbaldehyde

C58H83N13O4S2 — CID 168910014

About 2-amino-4-[3-[2-[4-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]oxybutyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;2-methylbutanal;4-methyl-5-[4-(4-methylpentan-2-yl)phenyl]-1,3-thiazole;2-methylpyrrolidine-1-carbaldehyde

2-amino-4-[3-[2-[4-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]oxybutyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;2-methylbutanal;4-methyl-5-[4-(4-methylpentan-2-yl)phenyl]-1,3-thiazole;2-methylpyrrolidine-1-carbaldehyde (PubChem CID 168910014) has the molecular formula C58H83N13O4S2 and a molecular weight of 1090.52 g/mol. Its IUPAC name is 2-amino-4-[3-[2-[4-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]oxybutyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;2-methylbutanal;4-methyl-5-[4-(4-methylpentan-2-yl)phenyl]-1,3-thiazole;2-methylpyrrolidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-amino-4-[3-[2-[4-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]oxybutyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;2-methylbutanal;4-methyl-5-[4-(4-methylpentan-2-yl)phenyl]-1,3-thiazole;2-methylpyrrolidine-1-carbaldehyde
• PubChem CID: 168910014
• Molecular Formula: C58H83N13O4S2
• Molecular Weight: 1090.52 g/mol
• Exact Mass: 1089.61
• IUPAC Name: 2-amino-4-[3-[2-[4-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]oxybutyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;2-methylbutanal;4-methyl-5-[4-(4-methylpentan-2-yl)phenyl]-1,3-thiazole;2-methylpyrrolidine-1-carbaldehyde
• SMILES: CC(C)C(C)n1cc(OCCCCN2CCCN(c3nccc(-c4noc(C5CCCc6sc(N)c(C#N)c65)n4)n3)CC2)nn1.CC1CCCN1C=O.CCC(C)C=O.Cc1ncsc1-c1ccc(C(C)CC(C)C)cc1
• InChI: InChI=1S/C31H41N11O2S.C16H21NS.C6H11NO.C5H10O/c1-20(2)21(3)42-19-26(37-39-42)43-17-5-4-12-40-13-7-14-41(16-15-40)31-34-11-10-24(35-31)29-36-30(44-38-29)22-8-6-9-25-27(22)23(18-32)28(33)45-25;1-11(2)9-12(3)14-5-7-15(8-6-14)16-13(4)17-10-18-16;1-6-3-2-4-7(6)5-8;1-3-5(2)4-6/h10-11,19-22H,4-9,12-17,33H2,1-3H3;5-8,10-12H,9H2,1-4H3;5-6H,2-4H2,1H3;4-5H,3H2,1-2H3
• InChIKey: LUHDUMOVDRTDCH-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 211.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.52
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[2-[4-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]oxybutyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;2-methylbutanal;4-methyl-5-[4-(4-methylpentan-2-yl)phenyl]-1,3-thiazole;2-methylpyrrolidine-1-carbaldehyde?

The IUPAC name of 2-amino-4-[3-[2-[4-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]oxybutyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;2-methylbutanal;4-methyl-5-[4-(4-methylpentan-2-yl)phenyl]-1,3-thiazole;2-methylpyrrolidine-1-carbaldehyde (CID 168910014) is 2-amino-4-[3-[2-[4-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]oxybutyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;2-methylbutanal;4-methyl-5-[4-(4-methylpentan-2-yl)phenyl]-1,3-thiazole;2-methylpyrrolidine-1-carbaldehyde.

What is the SMILES notation for 2-amino-4-[3-[2-[4-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]oxybutyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;2-methylbutanal;4-methyl-5-[4-(4-methylpentan-2-yl)phenyl]-1,3-thiazole;2-methylpyrrolidine-1-carbaldehyde?

The canonical SMILES for 2-amino-4-[3-[2-[4-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]oxybutyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;2-methylbutanal;4-methyl-5-[4-(4-methylpentan-2-yl)phenyl]-1,3-thiazole;2-methylpyrrolidine-1-carbaldehyde is CC(C)C(C)n1cc(OCCCCN2CCCN(c3nccc(-c4noc(C5CCCc6sc(N)c(C#N)c65)n4)n3)CC2)nn1.CC1CCCN1C=O.CCC(C)C=O.Cc1ncsc1-c1ccc(C(C)CC(C)C)cc1.

What is the InChIKey of 2-amino-4-[3-[2-[4-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]oxybutyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;2-methylbutanal;4-methyl-5-[4-(4-methylpentan-2-yl)phenyl]-1,3-thiazole;2-methylpyrrolidine-1-carbaldehyde?

The InChIKey is LUHDUMOVDRTDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N11O2S.C16H21NS.C6H11NO.C5H10O/c1-20(2)21(3)42-19-26(37-39-42)43-17-5-4-12-40-13-7-14-41(16-15-40)31-34-11-10-24(35-31)29-36-30(44-38-29)22-8-6-9-25-27(22)23(18-32)28(33)45-25;1-11(2)9-12(3)14-5-7-15(8-6-14)16-13(4)17-10-18-16;1-6-3-2-4-7(6)5-8;1-3-5(2)4-6/h10-11,19-22H,4-9,12-17,33H2,1-3H3;5-8,10-12H,9H2,1-4H3;5-6H,2-4H2,1H3;4-5H,3H2,1-2H3.

What are the key properties of 2-amino-4-[3-[2-[4-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]oxybutyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;2-methylbutanal;4-methyl-5-[4-(4-methylpentan-2-yl)phenyl]-1,3-thiazole;2-methylpyrrolidine-1-carbaldehyde?

2-amino-4-[3-[2-[4-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]oxybutyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;2-methylbutanal;4-methyl-5-[4-(4-methylpentan-2-yl)phenyl]-1,3-thiazole;2-methylpyrrolidine-1-carbaldehyde has a molecular weight of 1090.52 g/mol, XLogP of 11.82, 18 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-[2-[4-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]oxybutyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;2-methylbutanal;4-methyl-5-[4-(4-methylpentan-2-yl)phenyl]-1,3-thiazole;2-methylpyrrolidine-1-carbaldehyde is sourced from PubChem (CID 168910014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).