3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

C30H32Cl2FN3O4S — CID 74018193

IUPAC3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1c(Cl)cc(C(=O)Nc2nc(-c3cccc(CCC(C)(C)C)c3F)c(N3CCOCC3)s2)cc1Cl)C(=O)O
InChIInChI=1S/C30H32Cl2FN3O4S/c1-17(28(38)39)14-21-22(31)15-19(16-23(21)32)26(37)35-29-34-25(27(41-29)36-10-12-40-13-11-36)20-7-5-6-18(24(20)33)8-9-30(2,3)4/h5-7,14-16H,8-13H2,1-4H3,(H,38,39)(H,34,35,37)
InChIKeyVEBRJFFKRGREMG-UHFFFAOYSA-N
MW620.57 g/mol
LogP7.81
Rot. Bonds8

About 3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 74018193) has the molecular formula C30H32Cl2FN3O4S and a molecular weight of 620.57 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
PubChem CID74018193
Molecular FormulaC30H32Cl2FN3O4S
Molecular Weight620.57 g/mol
Exact Mass619.15
IUPAC Name3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1c(Cl)cc(C(=O)Nc2nc(-c3cccc(CCC(C)(C)C)c3F)c(N3CCOCC3)s2)cc1Cl)C(=O)O
InChIInChI=1S/C30H32Cl2FN3O4S/c1-17(28(38)39)14-21-22(31)15-19(16-23(21)32)26(37)35-29-34-25(27(41-29)36-10-12-40-13-11-36)20-7-5-6-18(24(20)33)8-9-30(2,3)4/h5-7,14-16H,8-13H2,1-4H3,(H,38,39)(H,34,35,37)
InChIKeyVEBRJFFKRGREMG-UHFFFAOYSA-N
XLogP7.81
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.57
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 74018193) is 3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is CC(=Cc1c(Cl)cc(C(=O)Nc2nc(-c3cccc(CCC(C)(C)C)c3F)c(N3CCOCC3)s2)cc1Cl)C(=O)O.
What is the InChIKey of 3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is VEBRJFFKRGREMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2FN3O4S/c1-17(28(38)39)14-21-22(31)15-19(16-23(21)32)26(37)35-29-34-25(27(41-29)36-10-12-40-13-11-36)20-7-5-6-18(24(20)33)8-9-30(2,3)4/h5-7,14-16H,8-13H2,1-4H3,(H,38,39)(H,34,35,37).
What are the key properties of 3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 620.57 g/mol, XLogP of 7.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 74018193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).