4-amino-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-5-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

C25H34FN5O3S — CID 3182092

About 4-amino-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-5-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-5-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3182092) has the molecular formula C25H34FN5O3S and a molecular weight of 503.64 g/mol. Its IUPAC name is 4-amino-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-5-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-5-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3182092
• Molecular Formula: C25H34FN5O3S
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.24
• IUPAC Name: 4-amino-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-5-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: CC(C)CCNC(=O)CN(Cc1ccc(F)cc1)C(=O)c1snc(C(=O)NC2CCCCC2)c1N
• InChI: InChI=1S/C25H34FN5O3S/c1-16(2)12-13-28-20(32)15-31(14-17-8-10-18(26)11-9-17)25(34)23-21(27)22(30-35-23)24(33)29-19-6-4-3-5-7-19/h8-11,16,19H,3-7,12-15,27H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: CLLUOBCIFIHRQH-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-amino-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-5-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3182092) is 4-amino-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-5-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-5-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is CC(C)CCNC(=O)CN(Cc1ccc(F)cc1)C(=O)c1snc(C(=O)NC2CCCCC2)c1N.

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

The InChIKey is CLLUOBCIFIHRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN5O3S/c1-16(2)12-13-28-20(32)15-31(14-17-8-10-18(26)11-9-17)25(34)23-21(27)22(30-35-23)24(33)29-19-6-4-3-5-7-19/h8-11,16,19H,3-7,12-15,27H2,1-2H3,(H,28,32)(H,29,33).

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

4-amino-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-5-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 503.64 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-5-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3182092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).