4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide

C26H30N6O3S — CID 40587172

About 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40587172) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 40587172
• Molecular Formula: C26H30N6O3S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.21
• IUPAC Name: 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
• SMILES: CN(C)c1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1
• InChI: InChI=1S/C26H30N6O3S/c1-31(2)18-14-12-16(13-15-18)22(25(34)29-17-8-6-7-9-17)32(19-10-4-3-5-11-19)26(35)23-20(27)21(24(28)33)30-36-23/h3-5,10-15,17,22H,6-9,27H2,1-2H3,(H2,28,33)(H,29,34)/t22-/m0/s1
• InChIKey: QRPNLZFWWNAJIE-QFIPXVFZSA-N
• XLogP: 3.34
• TPSA: 134.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide (CID 40587172) is 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide is CN(C)c1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1.

What is the InChIKey of 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is QRPNLZFWWNAJIE-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-31(2)18-14-12-16(13-15-18)22(25(34)29-17-8-6-7-9-17)32(19-10-4-3-5-11-19)26(35)23-20(27)21(24(28)33)30-36-23/h3-5,10-15,17,22H,6-9,27H2,1-2H3,(H2,28,33)(H,29,34)/t22-/m0/s1.

What are the key properties of 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 506.63 g/mol, XLogP of 3.34, 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-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40587172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).