2-[4-cyano-3-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-4-methylpentanamide

C17H20FN5OS — CID 67510115

IUPAC2-[4-cyano-3-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-4-methylpentanamide
SMILESCc1cc(Nc2cc(NC(CC(C)C)C(N)=O)cc(F)c2C#N)sn1
InChIInChI=1S/C17H20FN5OS/c1-9(2)4-15(17(20)24)21-11-6-13(18)12(8-19)14(7-11)22-16-5-10(3)23-25-16/h5-7,9,15,21-22H,4H2,1-3H3,(H2,20,24)
InChIKeyIOMZJYHCLVYMBQ-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.52
Rot. Bonds7

About 2-[4-cyano-3-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-4-methylpentanamide

2-[4-cyano-3-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-4-methylpentanamide (PubChem CID 67510115) has the molecular formula C17H20FN5OS and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-[4-cyano-3-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-4-methylpentanamide.

Molecular Properties

Compound Name2-[4-cyano-3-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-4-methylpentanamide
PubChem CID67510115
Molecular FormulaC17H20FN5OS
Molecular Weight361.45 g/mol
Exact Mass361.14
IUPAC Name2-[4-cyano-3-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-4-methylpentanamide
SMILESCc1cc(Nc2cc(NC(CC(C)C)C(N)=O)cc(F)c2C#N)sn1
InChIInChI=1S/C17H20FN5OS/c1-9(2)4-15(17(20)24)21-11-6-13(18)12(8-19)14(7-11)22-16-5-10(3)23-25-16/h5-7,9,15,21-22H,4H2,1-3H3,(H2,20,24)
InChIKeyIOMZJYHCLVYMBQ-UHFFFAOYSA-N
XLogP3.52
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-3-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-4-methylpentanamide?
The IUPAC name of 2-[4-cyano-3-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-4-methylpentanamide (CID 67510115) is 2-[4-cyano-3-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-4-methylpentanamide.
What is the SMILES notation for 2-[4-cyano-3-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-4-methylpentanamide?
The canonical SMILES for 2-[4-cyano-3-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-4-methylpentanamide is Cc1cc(Nc2cc(NC(CC(C)C)C(N)=O)cc(F)c2C#N)sn1.
What is the InChIKey of 2-[4-cyano-3-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-4-methylpentanamide?
The InChIKey is IOMZJYHCLVYMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5OS/c1-9(2)4-15(17(20)24)21-11-6-13(18)12(8-19)14(7-11)22-16-5-10(3)23-25-16/h5-7,9,15,21-22H,4H2,1-3H3,(H2,20,24).
What are the key properties of 2-[4-cyano-3-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-4-methylpentanamide?
2-[4-cyano-3-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-4-methylpentanamide has a molecular weight of 361.45 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-3-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-4-methylpentanamide is sourced from PubChem (CID 67510115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).