2-[[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

C17H18F3N3O2S — CID 9117763

IUPAC2-[[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCc1ccsc1CN(C)CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H18F3N3O2S/c1-10-5-6-26-13(10)8-23(2)9-15(25)21-7-14(24)22-12-4-3-11(18)16(19)17(12)20/h3-6H,7-9H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyKVXWWYHPLIZCNX-UHFFFAOYSA-N
MW385.41 g/mol
LogP2.66
Rot. Bonds7

About 2-[[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

2-[[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 9117763) has the molecular formula C17H18F3N3O2S and a molecular weight of 385.41 g/mol. Its IUPAC name is 2-[[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID9117763
Molecular FormulaC17H18F3N3O2S
Molecular Weight385.41 g/mol
Exact Mass385.11
IUPAC Name2-[[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCc1ccsc1CN(C)CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H18F3N3O2S/c1-10-5-6-26-13(10)8-23(2)9-15(25)21-7-14(24)22-12-4-3-11(18)16(19)17(12)20/h3-6H,7-9H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyKVXWWYHPLIZCNX-UHFFFAOYSA-N
XLogP2.66
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 9117763) is 2-[[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is Cc1ccsc1CN(C)CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-[[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is KVXWWYHPLIZCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2S/c1-10-5-6-26-13(10)8-23(2)9-15(25)21-7-14(24)22-12-4-3-11(18)16(19)17(12)20/h3-6H,7-9H2,1-2H3,(H,21,25)(H,22,24).
What are the key properties of 2-[[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 385.41 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 9117763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).