4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-3-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide

C29H37N5O3S2 — CID 3182088

About 4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-3-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-3-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3182088) has the molecular formula C29H37N5O3S2 and a molecular weight of 567.78 g/mol. Its IUPAC name is 4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-3-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-3-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3182088
• Molecular Formula: C29H37N5O3S2
• Molecular Weight: 567.78 g/mol
• Exact Mass: 567.23
• IUPAC Name: 4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-3-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1ccc(N(C(=O)c2snc(C(=O)NC3CCCCC3)c2N)C(C(=O)NC(C)(C)C)c2cccs2)c(C)c1
• InChI: InChI=1S/C29H37N5O3S2/c1-17-13-14-20(18(2)16-17)34(24(21-12-9-15-38-21)27(36)32-29(3,4)5)28(37)25-22(30)23(33-39-25)26(35)31-19-10-7-6-8-11-19/h9,12-16,19,24H,6-8,10-11,30H2,1-5H3,(H,31,35)(H,32,36)
• InChIKey: ZHTRVSWWKHTLSG-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.78
LogP ≤ 5	5.77
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)-2-oxo-1-thiophen-2-ylethyl]-3-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-3-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3182088) is 4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-3-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-3-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-3-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is Cc1ccc(N(C(=O)c2snc(C(=O)NC3CCCCC3)c2N)C(C(=O)NC(C)(C)C)c2cccs2)c(C)c1.

What is the InChIKey of 4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-3-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is ZHTRVSWWKHTLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3S2/c1-17-13-14-20(18(2)16-17)34(24(21-12-9-15-38-21)27(36)32-29(3,4)5)28(37)25-22(30)23(33-39-25)26(35)31-19-10-7-6-8-11-19/h9,12-16,19,24H,6-8,10-11,30H2,1-5H3,(H,31,35)(H,32,36).

What are the key properties of 4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-3-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-3-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 567.78 g/mol, XLogP of 5.77, 7 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)-2-oxo-1-thiophen-2-ylethyl]-3-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3182088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).