1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile

C27H32N6O2S — CID 139398416

About 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile

1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile (PubChem CID 139398416) has the molecular formula C27H32N6O2S and a molecular weight of 504.66 g/mol. Its IUPAC name is 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile.

Molecular Properties

• Compound Name: 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile
• PubChem CID: 139398416
• Molecular Formula: C27H32N6O2S
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.23
• IUPAC Name: 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile
• SMILES: [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnc(C)s3)c(C#N)cc21
• InChI: InChI=1S/C27H32N6O2S/c1-17-30-15-26(36-17)22-12-19-4-3-8-33(25(19)13-20(22)14-28)27(29)23-16-32(18(2)34)9-5-24(23)31-21-6-10-35-11-7-21/h12-13,15,21,29,31H,3-11,16H2,1-2H3/b29-27+
• InChIKey: DHJIRVMGKJRENT-ORIPQNMZSA-N
• XLogP: 3.99
• TPSA: 105.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile?

The IUPAC name of 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile (CID 139398416) is 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile.

What is the SMILES notation for 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile?

The canonical SMILES for 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile is [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnc(C)s3)c(C#N)cc21.

What is the InChIKey of 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile?

The InChIKey is DHJIRVMGKJRENT-ORIPQNMZSA-N. The full InChI is InChI=1S/C27H32N6O2S/c1-17-30-15-26(36-17)22-12-19-4-3-8-33(25(19)13-20(22)14-28)27(29)23-16-32(18(2)34)9-5-24(23)31-21-6-10-35-11-7-21/h12-13,15,21,29,31H,3-11,16H2,1-2H3/b29-27+.

What are the key properties of 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile?

1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile has a molecular weight of 504.66 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile is sourced from PubChem (CID 139398416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).