4-acetyl-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C20H20FN3O2S — CID 37149041

IUPAC4-acetyl-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2ncc(Cc3ccc(C)c(F)c3)s2)c1C
InChIInChI=1S/C20H20FN3O2S/c1-10-5-6-14(8-16(10)21)7-15-9-22-20(27-15)24-19(26)18-11(2)17(13(4)25)12(3)23-18/h5-6,8-9,23H,7H2,1-4H3,(H,22,24,26)
InChIKeyKLLCQTSRIQQQBP-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.58
Rot. Bonds5

About 4-acetyl-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 37149041) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-acetyl-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID37149041
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name4-acetyl-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2ncc(Cc3ccc(C)c(F)c3)s2)c1C
InChIInChI=1S/C20H20FN3O2S/c1-10-5-6-14(8-16(10)21)7-15-9-22-20(27-15)24-19(26)18-11(2)17(13(4)25)12(3)23-18/h5-6,8-9,23H,7H2,1-4H3,(H,22,24,26)
InChIKeyKLLCQTSRIQQQBP-UHFFFAOYSA-N
XLogP4.58
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxyethyl 5-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 78875429
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-5-(methylsulfamoyl)benzamide
CID 37149211
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 39173185
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 119286816
3-ethoxy-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 37149025
3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122074678
3-cyclopropyl-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 56531821
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 78904796
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55851947
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 97351303
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]morpholine-4-carboxamide
CID 56812814
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyridin-4-ylpropanamide
CID 60509519

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 37149041) is 4-acetyl-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)Nc2ncc(Cc3ccc(C)c(F)c3)s2)c1C.
What is the InChIKey of 4-acetyl-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is KLLCQTSRIQQQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-10-5-6-14(8-16(10)21)7-15-9-22-20(27-15)24-19(26)18-11(2)17(13(4)25)12(3)23-18/h5-6,8-9,23H,7H2,1-4H3,(H,22,24,26).
What are the key properties of 4-acetyl-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 37149041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).