4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide

C23H26ClN5O3S2 — CID 40586736

About 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40586736) has the molecular formula C23H26ClN5O3S2 and a molecular weight of 520.08 g/mol. Its IUPAC name is 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 40586736
• Molecular Formula: C23H26ClN5O3S2
• Molecular Weight: 520.08 g/mol
• Exact Mass: 519.12
• IUPAC Name: 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: CC(C)CCNC(=O)[C@H](c1cccs1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N
• InChI: InChI=1S/C23H26ClN5O3S2/c1-13(2)9-10-27-22(31)19(16-8-5-11-33-16)29(12-14-6-3-4-7-15(14)24)23(32)20-17(25)18(21(26)30)28-34-20/h3-8,11,13,19H,9-10,12,25H2,1-2H3,(H2,26,30)(H,27,31)/t19-/m0/s1
• InChIKey: VAISPOIBSNKCMN-IBGZPJMESA-N
• XLogP: 4.09
• TPSA: 131.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.08
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide (CID 40586736) is 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide is CC(C)CCNC(=O)[C@H](c1cccs1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N.

What is the InChIKey of 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is VAISPOIBSNKCMN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26ClN5O3S2/c1-13(2)9-10-27-22(31)19(16-8-5-11-33-16)29(12-14-6-3-4-7-15(14)24)23(32)20-17(25)18(21(26)30)28-34-20/h3-8,11,13,19H,9-10,12,25H2,1-2H3,(H2,26,30)(H,27,31)/t19-/m0/s1.

What are the key properties of 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 520.08 g/mol, XLogP of 4.09, 10 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-chlorophenyl)methyl]-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40586736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).