1-[(4-fluorophenyl)methyl]-5-[2-(furan-2-ylmethylamino)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide

C21H19FN4O2S — CID 134082251

IUPAC1-[(4-fluorophenyl)methyl]-5-[2-(furan-2-ylmethylamino)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2csc(NCc3ccco3)n2)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H19FN4O2S/c1-13-17(20(23)27)9-19(26(13)11-14-4-6-15(22)7-5-14)18-12-29-21(25-18)24-10-16-3-2-8-28-16/h2-9,12H,10-11H2,1H3,(H2,23,27)(H,24,25)
InChIKeyAUPKPKPYILLOLS-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.41
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-5-[2-(furan-2-ylmethylamino)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide

1-[(4-fluorophenyl)methyl]-5-[2-(furan-2-ylmethylamino)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (PubChem CID 134082251) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-[2-(furan-2-ylmethylamino)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5-[2-(furan-2-ylmethylamino)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
PubChem CID134082251
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC Name1-[(4-fluorophenyl)methyl]-5-[2-(furan-2-ylmethylamino)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2csc(NCc3ccco3)n2)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H19FN4O2S/c1-13-17(20(23)27)9-19(26(13)11-14-4-6-15(22)7-5-14)18-12-29-21(25-18)24-10-16-3-2-8-28-16/h2-9,12H,10-11H2,1H3,(H2,23,27)(H,24,25)
InChIKeyAUPKPKPYILLOLS-UHFFFAOYSA-N
XLogP4.41
TPSA86.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazole_amine_C(3)', 'substructure': 'N/A'}

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Related Compounds

5-[2-(ethylamino)-1,3-thiazol-4-yl]-1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 134082220
1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3844613
5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-(furan-2-ylmethyl)-2-methylpyrrole-3-carboxamide
CID 3848823
1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3848733
1-benzyl-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 4598977
1-[(2,4-difluorophenyl)methyl]-2-methyl-5-[2-(2-methylanilino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 134082304
5-[2-(benzylamino)-1,3-thiazol-4-yl]-1-cyclopropyl-2-methylpyrrole-3-carboxamide
CID 134082283
1-[(2,6-difluorophenyl)methyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3848725
5-(2-anilino-1,3-thiazol-4-yl)-2-methyl-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 134082228
4-(2,4-dimethylphenyl)-N-(furan-2-ylmethyl)-1,3-thiazol-2-amine
CID 17473672
1-(furan-2-ylmethyl)-2-methyl-N-(2-methylpropyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3853042
5-(3,4-difluorophenyl)-1-(furan-2-ylmethyl)-2-methylpyrrole-3-carboxamide
CID 4665187

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-5-[2-(furan-2-ylmethylamino)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-[2-(furan-2-ylmethylamino)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (CID 134082251) is 1-[(4-fluorophenyl)methyl]-5-[2-(furan-2-ylmethylamino)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-[2-(furan-2-ylmethylamino)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-[2-(furan-2-ylmethylamino)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is Cc1c(C(N)=O)cc(-c2csc(NCc3ccco3)n2)n1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-[2-(furan-2-ylmethylamino)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
The InChIKey is AUPKPKPYILLOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c1-13-17(20(23)27)9-19(26(13)11-14-4-6-15(22)7-5-14)18-12-29-21(25-18)24-10-16-3-2-8-28-16/h2-9,12H,10-11H2,1H3,(H2,23,27)(H,24,25).
What are the key properties of 1-[(4-fluorophenyl)methyl]-5-[2-(furan-2-ylmethylamino)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
1-[(4-fluorophenyl)methyl]-5-[2-(furan-2-ylmethylamino)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-5-[2-(furan-2-ylmethylamino)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 134082251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).