4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide

C24H22FN5O5S — CID 3188966

About 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3188966) has the molecular formula C24H22FN5O5S and a molecular weight of 511.54 g/mol. Its IUPAC name is 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3188966
• Molecular Formula: C24H22FN5O5S
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.13
• IUPAC Name: 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1ccc(C(C(=O)NCc2ccc(F)cc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)o1
• InChI: InChI=1S/C24H22FN5O5S/c1-13-4-9-17(35-13)20(23(32)28-11-14-5-7-15(25)8-6-14)30(12-16-3-2-10-34-16)24(33)21-18(26)19(22(27)31)29-36-21/h2-10,20H,11-12,26H2,1H3,(H2,27,31)(H,28,32)
• InChIKey: YQDDGTNHMPLSBG-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 157.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (CID 3188966) is 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is Cc1ccc(C(C(=O)NCc2ccc(F)cc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)o1.

What is the InChIKey of 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is YQDDGTNHMPLSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O5S/c1-13-4-9-17(35-13)20(23(32)28-11-14-5-7-15(25)8-6-14)30(12-16-3-2-10-34-16)24(33)21-18(26)19(22(27)31)29-36-21/h2-10,20H,11-12,26H2,1H3,(H2,27,31)(H,28,32).

What are the key properties of 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 511.54 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3188966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).