1-(3-chloro-2-methoxyphenyl)-4-[[3-[[(3S)-4-methylmorpholin-3-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-5-carbothioamide

C25H30ClN5O4S — CID 175506194

About 1-(3-chloro-2-methoxyphenyl)-4-[[3-[[(3S)-4-methylmorpholin-3-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-5-carbothioamide

1-(3-chloro-2-methoxyphenyl)-4-[[3-[[(3S)-4-methylmorpholin-3-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-5-carbothioamide (PubChem CID 175506194) has the molecular formula C25H30ClN5O4S and a molecular weight of 532.07 g/mol. Its IUPAC name is 1-(3-chloro-2-methoxyphenyl)-4-[[3-[[(3S)-4-methylmorpholin-3-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-5-carbothioamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-methoxyphenyl)-4-[[3-[[(3S)-4-methylmorpholin-3-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-5-carbothioamide
• PubChem CID: 175506194
• Molecular Formula: C25H30ClN5O4S
• Molecular Weight: 532.07 g/mol
• Exact Mass: 531.17
• IUPAC Name: 1-(3-chloro-2-methoxyphenyl)-4-[[3-[[(3S)-4-methylmorpholin-3-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-5-carbothioamide
• SMILES: COc1c(Cl)cccc1N1CCC(NCc2ccncc2OC[C@@H]2COCCN2C)=C(C(N)=S)C1=O
• InChI: InChI=1S/C25H30ClN5O4S/c1-30-10-11-34-14-17(30)15-35-21-13-28-8-6-16(21)12-29-19-7-9-31(25(32)22(19)24(27)36)20-5-3-4-18(26)23(20)33-2/h3-6,8,13,17,29H,7,9-12,14-15H2,1-2H3,(H2,27,36)/t17-/m0/s1
• InChIKey: BMYRBKOSNYSFEW-KRWDZBQOSA-N
• XLogP: 2.52
• TPSA: 102.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.07
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methoxyphenyl)-4-[[3-[[(3S)-4-methylmorpholin-3-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-5-carbothioamide?

The IUPAC name of 1-(3-chloro-2-methoxyphenyl)-4-[[3-[[(3S)-4-methylmorpholin-3-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-5-carbothioamide (CID 175506194) is 1-(3-chloro-2-methoxyphenyl)-4-[[3-[[(3S)-4-methylmorpholin-3-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-5-carbothioamide.

What is the SMILES notation for 1-(3-chloro-2-methoxyphenyl)-4-[[3-[[(3S)-4-methylmorpholin-3-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-5-carbothioamide?

The canonical SMILES for 1-(3-chloro-2-methoxyphenyl)-4-[[3-[[(3S)-4-methylmorpholin-3-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-5-carbothioamide is COc1c(Cl)cccc1N1CCC(NCc2ccncc2OC[C@@H]2COCCN2C)=C(C(N)=S)C1=O.

What is the InChIKey of 1-(3-chloro-2-methoxyphenyl)-4-[[3-[[(3S)-4-methylmorpholin-3-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-5-carbothioamide?

The InChIKey is BMYRBKOSNYSFEW-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30ClN5O4S/c1-30-10-11-34-14-17(30)15-35-21-13-28-8-6-16(21)12-29-19-7-9-31(25(32)22(19)24(27)36)20-5-3-4-18(26)23(20)33-2/h3-6,8,13,17,29H,7,9-12,14-15H2,1-2H3,(H2,27,36)/t17-/m0/s1.

What are the key properties of 1-(3-chloro-2-methoxyphenyl)-4-[[3-[[(3S)-4-methylmorpholin-3-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-5-carbothioamide?

1-(3-chloro-2-methoxyphenyl)-4-[[3-[[(3S)-4-methylmorpholin-3-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-5-carbothioamide has a molecular weight of 532.07 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-methoxyphenyl)-4-[[3-[[(3S)-4-methylmorpholin-3-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-5-carbothioamide is sourced from PubChem (CID 175506194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).