2-methoxyethyl 5-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H21F2N3O4S — CID 78875429

IUPAC2-methoxyethyl 5-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ncc(Cc3ccc(F)c(F)c3)s2)c1C
InChIInChI=1S/C21H21F2N3O4S/c1-11-17(20(28)30-7-6-29-3)12(2)25-18(11)19(27)26-21-24-10-14(31-21)8-13-4-5-15(22)16(23)9-13/h4-5,9-10,25H,6-8H2,1-3H3,(H,24,26,27)
InChIKeyXKFADNHUWMVMDL-UHFFFAOYSA-N
MW449.48 g/mol
LogP4.01
Rot. Bonds8

About 2-methoxyethyl 5-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

2-methoxyethyl 5-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 78875429) has the molecular formula C21H21F2N3O4S and a molecular weight of 449.48 g/mol. Its IUPAC name is 2-methoxyethyl 5-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID78875429
Molecular FormulaC21H21F2N3O4S
Molecular Weight449.48 g/mol
Exact Mass449.12
IUPAC Name2-methoxyethyl 5-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ncc(Cc3ccc(F)c(F)c3)s2)c1C
InChIInChI=1S/C21H21F2N3O4S/c1-11-17(20(28)30-7-6-29-3)12(2)25-18(11)19(27)26-21-24-10-14(31-21)8-13-4-5-15(22)16(23)9-13/h4-5,9-10,25H,6-8H2,1-3H3,(H,24,26,27)
InChIKeyXKFADNHUWMVMDL-UHFFFAOYSA-N
XLogP4.01
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 37149041
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 78904796
4-amino-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methoxybutanamide
CID 120587826
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120619810
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-(2-methoxyethoxy)benzenesulfonamide
CID 112818482
3-(difluoromethoxy)-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 78883572
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 39173185
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-methylphenyl)propanamide
CID 88589486
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 86920219
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)propanamide
CID 57414509
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 78875424
2-methoxyethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46487863

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 78875429) is 2-methoxyethyl 5-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ncc(Cc3ccc(F)c(F)c3)s2)c1C.
What is the InChIKey of 2-methoxyethyl 5-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is XKFADNHUWMVMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O4S/c1-11-17(20(28)30-7-6-29-3)12(2)25-18(11)19(27)26-21-24-10-14(31-21)8-13-4-5-15(22)16(23)9-13/h4-5,9-10,25H,6-8H2,1-3H3,(H,24,26,27).
What are the key properties of 2-methoxyethyl 5-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
2-methoxyethyl 5-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 449.48 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 78875429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).