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

C30H30FN5O4S — CID 3190439

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

4-amino-3-N-cyclohexyl-5-N-[2-[(4-fluorophenyl)methylamino]-1-(furan-2-yl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3190439) has the molecular formula C30H30FN5O4S and a molecular weight of 575.67 g/mol. Its IUPAC name is 4-amino-3-N-cyclohexyl-5-N-[2-[(4-fluorophenyl)methylamino]-1-(furan-2-yl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-3-N-cyclohexyl-5-N-[2-[(4-fluorophenyl)methylamino]-1-(furan-2-yl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3190439
• Molecular Formula: C30H30FN5O4S
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.20
• IUPAC Name: 4-amino-3-N-cyclohexyl-5-N-[2-[(4-fluorophenyl)methylamino]-1-(furan-2-yl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
• SMILES: Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(c1ccccc1)C(C(=O)NCc1ccc(F)cc1)c1ccco1
• InChI: InChI=1S/C30H30FN5O4S/c31-20-15-13-19(14-16-20)18-33-29(38)26(23-12-7-17-40-23)36(22-10-5-2-6-11-22)30(39)27-24(32)25(35-41-27)28(37)34-21-8-3-1-4-9-21/h2,5-7,10-17,21,26H,1,3-4,8-9,18,32H2,(H,33,38)(H,34,37)
• InChIKey: YMUVXQZDKZUGDI-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 130.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-amino-3-N-cyclohexyl-5-N-[2-[(4-fluorophenyl)methylamino]-1-(furan-2-yl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide (CID 3190439) is 4-amino-3-N-cyclohexyl-5-N-[2-[(4-fluorophenyl)methylamino]-1-(furan-2-yl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-3-N-cyclohexyl-5-N-[2-[(4-fluorophenyl)methylamino]-1-(furan-2-yl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide is Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(c1ccccc1)C(C(=O)NCc1ccc(F)cc1)c1ccco1.

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

The InChIKey is YMUVXQZDKZUGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O4S/c31-20-15-13-19(14-16-20)18-33-29(38)26(23-12-7-17-40-23)36(22-10-5-2-6-11-22)30(39)27-24(32)25(35-41-27)28(37)34-21-8-3-1-4-9-21/h2,5-7,10-17,21,26H,1,3-4,8-9,18,32H2,(H,33,38)(H,34,37).

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

4-amino-3-N-cyclohexyl-5-N-[2-[(4-fluorophenyl)methylamino]-1-(furan-2-yl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 575.67 g/mol, XLogP of 5.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-N-cyclohexyl-5-N-[2-[(4-fluorophenyl)methylamino]-1-(furan-2-yl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3190439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).