4-amino-5-N-(3,5-dimethylphenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

C22H22FN5O3S — CID 3188689

IUPAC4-amino-5-N-(3,5-dimethylphenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCc1cc(C)cc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)c1
InChIInChI=1S/C22H22FN5O3S/c1-12-7-13(2)9-16(8-12)28(22(31)20-18(24)19(21(25)30)27-32-20)11-17(29)26-10-14-3-5-15(23)6-4-14/h3-9H,10-11,24H2,1-2H3,(H2,25,30)(H,26,29)
InChIKeySANVTIFKUPCCBH-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.54
Rot. Bonds7

About 4-amino-5-N-(3,5-dimethylphenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(3,5-dimethylphenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3188689) has the molecular formula C22H22FN5O3S and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-amino-5-N-(3,5-dimethylphenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-(3,5-dimethylphenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID3188689
Molecular FormulaC22H22FN5O3S
Molecular Weight455.52 g/mol
Exact Mass455.14
IUPAC Name4-amino-5-N-(3,5-dimethylphenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCc1cc(C)cc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)c1
InChIInChI=1S/C22H22FN5O3S/c1-12-7-13(2)9-16(8-12)28(22(31)20-18(24)19(21(25)30)27-32-20)11-17(29)26-10-14-3-5-15(23)6-4-14/h3-9H,10-11,24H2,1-2H3,(H2,25,30)(H,26,29)
InChIKeySANVTIFKUPCCBH-UHFFFAOYSA-N
XLogP2.54
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(3,5-dimethylphenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-(3,5-dimethylphenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3188689) is 4-amino-5-N-(3,5-dimethylphenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-(3,5-dimethylphenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-(3,5-dimethylphenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is Cc1cc(C)cc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)c1.
What is the InChIKey of 4-amino-5-N-(3,5-dimethylphenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is SANVTIFKUPCCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3S/c1-12-7-13(2)9-16(8-12)28(22(31)20-18(24)19(21(25)30)27-32-20)11-17(29)26-10-14-3-5-15(23)6-4-14/h3-9H,10-11,24H2,1-2H3,(H2,25,30)(H,26,29).
What are the key properties of 4-amino-5-N-(3,5-dimethylphenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-(3,5-dimethylphenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 455.52 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-(3,5-dimethylphenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3188689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).