N-(3-chloro-2-methylphenyl)-4-[[3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]-4-pyridinyl]methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide

C27H33ClN4O4S — CID 156870081

About N-(3-chloro-2-methylphenyl)-4-[[3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]-4-pyridinyl]methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide

N-(3-chloro-2-methylphenyl)-4-[[3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]-4-pyridinyl]methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (PubChem CID 156870081) has the molecular formula C27H33ClN4O4S and a molecular weight of 545.11 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-[[3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]-4-pyridinyl]methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-4-[[3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]-4-pyridinyl]methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
• PubChem CID: 156870081
• Molecular Formula: C27H33ClN4O4S
• Molecular Weight: 545.11 g/mol
• Exact Mass: 544.19
• IUPAC Name: N-(3-chloro-2-methylphenyl)-4-[[3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]-4-pyridinyl]methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
• SMILES: Cc1c(Cl)cccc1NC(=S)C1=C(NCc2ccncc2OCC2COC(C)(C)CO2)C(C)CNC1=O
• InChI: InChI=1S/C27H33ClN4O4S/c1-16-10-31-25(33)23(26(37)32-21-7-5-6-20(28)17(21)2)24(16)30-11-18-8-9-29-12-22(18)34-13-19-14-36-27(3,4)15-35-19/h5-9,12,16,19,30H,10-11,13-15H2,1-4H3,(H,31,33)(H,32,37)
• InChIKey: PRFAOISOWZSTHE-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 93.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.11
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-4-[[3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]-4-pyridinyl]methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

The IUPAC name of N-(3-chloro-2-methylphenyl)-4-[[3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]-4-pyridinyl]methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (CID 156870081) is N-(3-chloro-2-methylphenyl)-4-[[3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]-4-pyridinyl]methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.

What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-[[3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]-4-pyridinyl]methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-[[3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]-4-pyridinyl]methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is Cc1c(Cl)cccc1NC(=S)C1=C(NCc2ccncc2OCC2COC(C)(C)CO2)C(C)CNC1=O.

What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-[[3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]-4-pyridinyl]methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

The InChIKey is PRFAOISOWZSTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O4S/c1-16-10-31-25(33)23(26(37)32-21-7-5-6-20(28)17(21)2)24(16)30-11-18-8-9-29-12-22(18)34-13-19-14-36-27(3,4)15-35-19/h5-9,12,16,19,30H,10-11,13-15H2,1-4H3,(H,31,33)(H,32,37).

What are the key properties of N-(3-chloro-2-methylphenyl)-4-[[3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]-4-pyridinyl]methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

N-(3-chloro-2-methylphenyl)-4-[[3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]-4-pyridinyl]methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide has a molecular weight of 545.11 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methylphenyl)-4-[[3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]-4-pyridinyl]methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is sourced from PubChem (CID 156870081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).