4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide

C31H39N5O4S — CID 3182246

About 4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3182246) has the molecular formula C31H39N5O4S and a molecular weight of 577.75 g/mol. Its IUPAC name is 4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3182246
• Molecular Formula: C31H39N5O4S
• Molecular Weight: 577.75 g/mol
• Exact Mass: 577.27
• IUPAC Name: 4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: CC(C)c1ccc(N(C(=O)c2snc(C(=O)NC3CCCCC3)c2N)C(C(=O)NC2CCCC2)c2ccco2)cc1
• InChI: InChI=1S/C31H39N5O4S/c1-19(2)20-14-16-23(17-15-20)36(27(24-13-8-18-40-24)30(38)34-22-11-6-7-12-22)31(39)28-25(32)26(35-41-28)29(37)33-21-9-4-3-5-10-21/h8,13-19,21-22,27H,3-7,9-12,32H2,1-2H3,(H,33,37)(H,34,38)
• InChIKey: FYUGHGKRZBWJHF-UHFFFAOYSA-N
• XLogP: 5.95
• 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	577.75
LogP ≤ 5	5.95
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-(cyclopentylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3182246) is 4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide is CC(C)c1ccc(N(C(=O)c2snc(C(=O)NC3CCCCC3)c2N)C(C(=O)NC2CCCC2)c2ccco2)cc1.

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

The InChIKey is FYUGHGKRZBWJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O4S/c1-19(2)20-14-16-23(17-15-20)36(27(24-13-8-18-40-24)30(38)34-22-11-6-7-12-22)31(39)28-25(32)26(35-41-28)29(37)33-21-9-4-3-5-10-21/h8,13-19,21-22,27H,3-7,9-12,32H2,1-2H3,(H,33,37)(H,34,38).

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

4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 577.75 g/mol, XLogP of 5.95, 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-(cyclopentylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3182246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).