[3-[(3-chloro-2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(dimethylamino)butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate

C20H25ClF2N4O5S — CID 87099116

About [3-[(3-chloro-2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(dimethylamino)butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate

[3-[(3-chloro-2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(dimethylamino)butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate (PubChem CID 87099116) has the molecular formula C20H25ClF2N4O5S and a molecular weight of 506.96 g/mol. Its IUPAC name is [3-[(3-chloro-2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(dimethylamino)butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate.

Molecular Properties

• Compound Name: [3-[(3-chloro-2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(dimethylamino)butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate
• PubChem CID: 87099116
• Molecular Formula: C20H25ClF2N4O5S
• Molecular Weight: 506.96 g/mol
• Exact Mass: 506.12
• IUPAC Name: [3-[(3-chloro-2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(dimethylamino)butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate
• SMILES: COC(=O)Oc1c(OCc2c(F)cc(C)c(Cl)c2F)nsc1NC(=O)NCCCCN(C)C
• InChI: InChI=1S/C20H25ClF2N4O5S/c1-11-9-13(22)12(15(23)14(11)21)10-31-17-16(32-20(29)30-4)18(33-26-17)25-19(28)24-7-5-6-8-27(2)3/h9H,5-8,10H2,1-4H3,(H2,24,25,28)
• InChIKey: GYTIUGQYKPXRKM-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.96
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(3-chloro-2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(dimethylamino)butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate?

The IUPAC name of [3-[(3-chloro-2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(dimethylamino)butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate (CID 87099116) is [3-[(3-chloro-2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(dimethylamino)butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate.

What is the SMILES notation for [3-[(3-chloro-2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(dimethylamino)butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate?

The canonical SMILES for [3-[(3-chloro-2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(dimethylamino)butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate is COC(=O)Oc1c(OCc2c(F)cc(C)c(Cl)c2F)nsc1NC(=O)NCCCCN(C)C.

What is the InChIKey of [3-[(3-chloro-2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(dimethylamino)butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate?

The InChIKey is GYTIUGQYKPXRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClF2N4O5S/c1-11-9-13(22)12(15(23)14(11)21)10-31-17-16(32-20(29)30-4)18(33-26-17)25-19(28)24-7-5-6-8-27(2)3/h9H,5-8,10H2,1-4H3,(H2,24,25,28).

What are the key properties of [3-[(3-chloro-2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(dimethylamino)butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate?

[3-[(3-chloro-2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(dimethylamino)butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate has a molecular weight of 506.96 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3-chloro-2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(dimethylamino)butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate is sourced from PubChem (CID 87099116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).