4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide

C29H37N5O4S — CID 3182072

About 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3182072) has the molecular formula C29H37N5O4S and a molecular weight of 551.71 g/mol. Its IUPAC name is 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3182072
• Molecular Formula: C29H37N5O4S
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.26
• IUPAC Name: 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)c2snc(C(=O)NC3CCCCC3)c2N)cc1
• InChI: InChI=1S/C29H37N5O4S/c1-18-12-14-19(15-13-18)24(27(36)32-29(2,3)4)34(17-21-11-8-16-38-21)28(37)25-22(30)23(33-39-25)26(35)31-20-9-6-5-7-10-20/h8,11-16,20,24H,5-7,9-10,17,30H2,1-4H3,(H,31,35)(H,32,36)
• InChIKey: SQWHFMRSRRUILV-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 130.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (CID 3182072) is 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)c2snc(C(=O)NC3CCCCC3)c2N)cc1.

What is the InChIKey of 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is SQWHFMRSRRUILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4S/c1-18-12-14-19(15-13-18)24(27(36)32-29(2,3)4)34(17-21-11-8-16-38-21)28(37)25-22(30)23(33-39-25)26(35)31-20-9-6-5-7-10-20/h8,11-16,20,24H,5-7,9-10,17,30H2,1-4H3,(H,31,35)(H,32,36).

What are the key properties of 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 551.71 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3182072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).