4-amino-5-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide

C25H29N5O3S2 — CID 3180607

About 4-amino-5-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3180607) has the molecular formula C25H29N5O3S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 4-amino-5-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3180607
• Molecular Formula: C25H29N5O3S2
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.17
• IUPAC Name: 4-amino-5-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1
• InChI: InChI=1S/C25H29N5O3S2/c1-15-9-11-16(12-10-15)21(24(32)28-17-6-3-2-4-7-17)30(14-18-8-5-13-34-18)25(33)22-19(26)20(23(27)31)29-35-22/h5,8-13,17,21H,2-4,6-7,14,26H2,1H3,(H2,27,31)(H,28,32)
• InChIKey: FLWYKVYXQRXMRH-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 131.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (CID 3180607) is 4-amino-5-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is Cc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1.

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

The InChIKey is FLWYKVYXQRXMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S2/c1-15-9-11-16(12-10-15)21(24(32)28-17-6-3-2-4-7-17)30(14-18-8-5-13-34-18)25(33)22-19(26)20(23(27)31)29-35-22/h5,8-13,17,21H,2-4,6-7,14,26H2,1H3,(H2,27,31)(H,28,32).

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

4-amino-5-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 511.67 g/mol, XLogP of 4.03, 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-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3180607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).