4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

C25H27N5O6S — CID 3174249

About 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3174249) has the molecular formula C25H27N5O6S and a molecular weight of 525.59 g/mol. Its IUPAC name is 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3174249
• Molecular Formula: C25H27N5O6S
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.17
• IUPAC Name: 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)o1
• InChI: InChI=1S/C25H27N5O6S/c1-13-7-9-17(36-13)21(24(32)28-14-5-3-2-4-6-14)30(15-8-10-16-18(11-15)35-12-34-16)25(33)22-19(26)20(23(27)31)29-37-22/h7-11,14,21H,2-6,12,26H2,1H3,(H2,27,31)(H,28,32)
• InChIKey: ZMUGAHWGYHMVNV-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 163.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3174249) is 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)o1.

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

The InChIKey is ZMUGAHWGYHMVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O6S/c1-13-7-9-17(36-13)21(24(32)28-14-5-3-2-4-6-14)30(15-8-10-16-18(11-15)35-12-34-16)25(33)22-19(26)20(23(27)31)29-37-22/h7-11,14,21H,2-6,12,26H2,1H3,(H2,27,31)(H,28,32).

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

4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 525.59 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3174249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).