4-amino-5-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(3-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide

C31H32FN5O4S — CID 98092254

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

4-amino-5-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(3-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 98092254) has the molecular formula C31H32FN5O4S and a molecular weight of 589.69 g/mol. Its IUPAC name is 4-amino-5-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(3-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(3-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 98092254
• Molecular Formula: C31H32FN5O4S
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.22
• IUPAC Name: 4-amino-5-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(3-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(=O)NC3CCCCC3)c2N)c2cccc(F)c2)o1
• InChI: InChI=1S/C31H32FN5O4S/c1-19-15-16-24(41-19)27(30(39)34-18-20-9-4-2-5-10-20)37(23-14-8-11-21(32)17-23)31(40)28-25(33)26(36-42-28)29(38)35-22-12-6-3-7-13-22/h2,4-5,8-11,14-17,22,27H,3,6-7,12-13,18,33H2,1H3,(H,34,39)(H,35,38)/t27-/m1/s1
• InChIKey: YTFPGRLDGCSFSK-HHHXNRCGSA-N
• XLogP: 5.53
• TPSA: 130.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(3-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide (CID 98092254) is 4-amino-5-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(3-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(3-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide is Cc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(=O)NC3CCCCC3)c2N)c2cccc(F)c2)o1.

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

The InChIKey is YTFPGRLDGCSFSK-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H32FN5O4S/c1-19-15-16-24(41-19)27(30(39)34-18-20-9-4-2-5-10-20)37(23-14-8-11-21(32)17-23)31(40)28-25(33)26(36-42-28)29(38)35-22-12-6-3-7-13-22/h2,4-5,8-11,14-17,22,27H,3,6-7,12-13,18,33H2,1H3,(H,34,39)(H,35,38)/t27-/m1/s1.

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

4-amino-5-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(3-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 589.69 g/mol, XLogP of 5.53, 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-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(3-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98092254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).