2,4-difluoro-N-[4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutyl]benzamide

C16H17F2N3O2S — CID 86836277

IUPAC2,4-difluoro-N-[4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutyl]benzamide
SMILESCc1ncc(CNC(=O)CCCNC(=O)c2ccc(F)cc2F)s1
InChIInChI=1S/C16H17F2N3O2S/c1-10-20-8-12(24-10)9-21-15(22)3-2-6-19-16(23)13-5-4-11(17)7-14(13)18/h4-5,7-8H,2-3,6,9H2,1H3,(H,19,23)(H,21,22)
InChIKeyAJOURPBPYMUYEO-UHFFFAOYSA-N
MW353.39 g/mol
LogP2.56
Rot. Bonds7

About 2,4-difluoro-N-[4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutyl]benzamide

2,4-difluoro-N-[4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutyl]benzamide (PubChem CID 86836277) has the molecular formula C16H17F2N3O2S and a molecular weight of 353.39 g/mol. Its IUPAC name is 2,4-difluoro-N-[4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutyl]benzamide
PubChem CID86836277
Molecular FormulaC16H17F2N3O2S
Molecular Weight353.39 g/mol
Exact Mass353.10
IUPAC Name2,4-difluoro-N-[4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutyl]benzamide
SMILESCc1ncc(CNC(=O)CCCNC(=O)c2ccc(F)cc2F)s1
InChIInChI=1S/C16H17F2N3O2S/c1-10-20-8-12(24-10)9-21-15(22)3-2-6-19-16(23)13-5-4-11(17)7-14(13)18/h4-5,7-8H,2-3,6,9H2,1H3,(H,19,23)(H,21,22)
InChIKeyAJOURPBPYMUYEO-UHFFFAOYSA-N
XLogP2.56
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutyl]benzamide (CID 86836277) is 2,4-difluoro-N-[4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutyl]benzamide is Cc1ncc(CNC(=O)CCCNC(=O)c2ccc(F)cc2F)s1.
What is the InChIKey of 2,4-difluoro-N-[4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutyl]benzamide?
The InChIKey is AJOURPBPYMUYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O2S/c1-10-20-8-12(24-10)9-21-15(22)3-2-6-19-16(23)13-5-4-11(17)7-14(13)18/h4-5,7-8H,2-3,6,9H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 2,4-difluoro-N-[4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutyl]benzamide?
2,4-difluoro-N-[4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutyl]benzamide has a molecular weight of 353.39 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutyl]benzamide is sourced from PubChem (CID 86836277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).