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

C22H22FN5O3S — CID 23959250

IUPAC4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
SMILESNC(=O)c1nsc(C(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(F)cc2)c1N
InChIInChI=1S/C22H22FN5O3S/c23-16-8-6-15(7-9-16)12-26-17(29)13-28(11-10-14-4-2-1-3-5-14)22(31)20-18(24)19(21(25)30)27-32-20/h1-9H,10-13,24H2,(H2,25,30)(H,26,29)
InChIKeyBYBLYFBPPOAVOJ-UHFFFAOYSA-N
MW455.52 g/mol
LogP1.96
Rot. Bonds9

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

4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 23959250) has the molecular formula C22H22FN5O3S and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID23959250
Molecular FormulaC22H22FN5O3S
Molecular Weight455.52 g/mol
Exact Mass455.14
IUPAC Name4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
SMILESNC(=O)c1nsc(C(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(F)cc2)c1N
InChIInChI=1S/C22H22FN5O3S/c23-16-8-6-15(7-9-16)12-26-17(29)13-28(11-10-14-4-2-1-3-5-14)22(31)20-18(24)19(21(25)30)27-32-20/h1-9H,10-13,24H2,(H2,25,30)(H,26,29)
InChIKeyBYBLYFBPPOAVOJ-UHFFFAOYSA-N
XLogP1.96
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-5-N-(3-fluorophenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188697
4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 1156809
4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3188683
4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 98091156
4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25308214
4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98090011
4-amino-5-N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177577
4-amino-5-N-[(1S)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
CID 40652008
4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3752101
4-amino-5-N-(2-fluorophenyl)-5-N-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 3190429
4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25308610
4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 3189083

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide (CID 23959250) is 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide is NC(=O)c1nsc(C(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(F)cc2)c1N.
What is the InChIKey of 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is BYBLYFBPPOAVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3S/c23-16-8-6-15(7-9-16)12-26-17(29)13-28(11-10-14-4-2-1-3-5-14)22(31)20-18(24)19(21(25)30)27-32-20/h1-9H,10-13,24H2,(H2,25,30)(H,26,29).
What are the key properties of 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 455.52 g/mol, XLogP of 1.96, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 23959250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).