2-[[2-[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide

C21H26FN3O3S — CID 1460388

IUPAC2-[[2-[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
SMILESCc1sc(NC(=O)CN(Cc2ccc(F)cc2)C(=O)C(C)(C)C)c(C(N)=O)c1C
InChIInChI=1S/C21H26FN3O3S/c1-12-13(2)29-19(17(12)18(23)27)24-16(26)11-25(20(28)21(3,4)5)10-14-6-8-15(22)9-7-14/h6-9H,10-11H2,1-5H3,(H2,23,27)(H,24,26)
InChIKeyCQZWYNQGPRQLJM-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.62
Rot. Bonds6

About 2-[[2-[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide

2-[[2-[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide (PubChem CID 1460388) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[[2-[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
PubChem CID1460388
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name2-[[2-[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
SMILESCc1sc(NC(=O)CN(Cc2ccc(F)cc2)C(=O)C(C)(C)C)c(C(N)=O)c1C
InChIInChI=1S/C21H26FN3O3S/c1-12-13(2)29-19(17(12)18(23)27)24-16(26)11-25(20(28)21(3,4)5)10-14-6-8-15(22)9-7-14/h6-9H,10-11H2,1-5H3,(H2,23,27)(H,24,26)
InChIKeyCQZWYNQGPRQLJM-UHFFFAOYSA-N
XLogP3.62
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide?
The IUPAC name of 2-[[2-[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide (CID 1460388) is 2-[[2-[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide is Cc1sc(NC(=O)CN(Cc2ccc(F)cc2)C(=O)C(C)(C)C)c(C(N)=O)c1C.
What is the InChIKey of 2-[[2-[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide?
The InChIKey is CQZWYNQGPRQLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-12-13(2)29-19(17(12)18(23)27)24-16(26)11-25(20(28)21(3,4)5)10-14-6-8-15(22)9-7-14/h6-9H,10-11H2,1-5H3,(H2,23,27)(H,24,26).
What are the key properties of 2-[[2-[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide?
2-[[2-[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide has a molecular weight of 419.52 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide is sourced from PubChem (CID 1460388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).