4-amino-5-N-[(1S)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-cyclohexylphenyl)-1,2-thiazole-3,5-dicarboxamide

C31H33N5O4S — CID 98089737

About 4-amino-5-N-[(1S)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-cyclohexylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(1S)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-cyclohexylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 98089737) has the molecular formula C31H33N5O4S and a molecular weight of 571.70 g/mol. Its IUPAC name is 4-amino-5-N-[(1S)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-cyclohexylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(1S)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-cyclohexylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 98089737
• Molecular Formula: C31H33N5O4S
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.23
• IUPAC Name: 4-amino-5-N-[(1S)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-cyclohexylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C3CCCCC3)cc2)o1
• InChI: InChI=1S/C31H33N5O4S/c1-19-12-17-24(40-19)27(30(38)34-18-20-8-4-2-5-9-20)36(31(39)28-25(32)26(29(33)37)35-41-28)23-15-13-22(14-16-23)21-10-6-3-7-11-21/h2,4-5,8-9,12-17,21,27H,3,6-7,10-11,18,32H2,1H3,(H2,33,37)(H,34,38)/t27-/m0/s1
• InChIKey: XOLLWWSAVMUCOL-MHZLTWQESA-N
• XLogP: 5.48
• TPSA: 144.55 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	571.70
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-[(1S)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-cyclohexylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 98089737) is 4-amino-5-N-[(1S)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-cyclohexylphenyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[(1S)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-cyclohexylphenyl)-1,2-thiazole-3,5-dicarboxamide is Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C3CCCCC3)cc2)o1.

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

The InChIKey is XOLLWWSAVMUCOL-MHZLTWQESA-N. The full InChI is InChI=1S/C31H33N5O4S/c1-19-12-17-24(40-19)27(30(38)34-18-20-8-4-2-5-9-20)36(31(39)28-25(32)26(29(33)37)35-41-28)23-15-13-22(14-16-23)21-10-6-3-7-11-21/h2,4-5,8-9,12-17,21,27H,3,6-7,10-11,18,32H2,1H3,(H2,33,37)(H,34,38)/t27-/m0/s1.

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

4-amino-5-N-[(1S)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-cyclohexylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 571.70 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[(1S)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-cyclohexylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98089737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).