5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-amine;N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide;cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-3-phenylpropanoate

C52H52Cl3N9O10S6 — CID 159464355

About 5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-amine;N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide;cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-3-phenylpropanoate

5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-amine;N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide;cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-3-phenylpropanoate (PubChem CID 159464355) has the molecular formula C52H52Cl3N9O10S6 and a molecular weight of 1261.80 g/mol. Its IUPAC name is 5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-amine;N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide;cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: 5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-amine;N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide;cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-3-phenylpropanoate
• PubChem CID: 159464355
• Molecular Formula: C52H52Cl3N9O10S6
• Molecular Weight: 1261.80 g/mol
• Exact Mass: 1259.12
• IUPAC Name: 5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-amine;N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide;cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-3-phenylpropanoate
• SMILES: Cc1nc(N)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1.Cc1nc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)OC2CCCC2)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1.Cc1nc(NC(=O)n2ccnc2)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1
• InChI: InChI=1S/C26H28ClN3O5S2.C15H13ClN4O3S2.C11H11ClN2O2S2/c1-16-23(18-12-13-20(27)22(15-18)37(2,33)34)36-26(28-16)30-25(32)29-21(14-17-8-4-3-5-9-17)24(31)35-19-10-6-7-11-19;1-9-13(10-3-4-11(16)12(7-10)25(2,22)23)24-14(18-9)19-15(21)20-6-5-17-8-20;1-6-10(17-11(13)14-6)7-3-4-8(12)9(5-7)18(2,15)16/h3-5,8-9,12-13,15,19,21H,6-7,10-11,14H2,1-2H3,(H2,28,29,30,32);3-8H,1-2H3,(H,18,19,21);3-5H,1-2H3,(H2,13,14)/t21-;;/m0../s1
• InChIKey: LUZLCLOIHIZREH-FGJQBABTSA-N
• XLogP: 11.60
• TPSA: 281.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.80
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-amine;N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide;cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-3-phenylpropanoate?

The IUPAC name of 5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-amine;N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide;cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-3-phenylpropanoate (CID 159464355) is 5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-amine;N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide;cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-3-phenylpropanoate.

What is the SMILES notation for 5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-amine;N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide;cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-3-phenylpropanoate?

The canonical SMILES for 5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-amine;N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide;cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-3-phenylpropanoate is Cc1nc(N)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1.Cc1nc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)OC2CCCC2)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1.Cc1nc(NC(=O)n2ccnc2)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1.

What is the InChIKey of 5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-amine;N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide;cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-3-phenylpropanoate?

The InChIKey is LUZLCLOIHIZREH-FGJQBABTSA-N. The full InChI is InChI=1S/C26H28ClN3O5S2.C15H13ClN4O3S2.C11H11ClN2O2S2/c1-16-23(18-12-13-20(27)22(15-18)37(2,33)34)36-26(28-16)30-25(32)29-21(14-17-8-4-3-5-9-17)24(31)35-19-10-6-7-11-19;1-9-13(10-3-4-11(16)12(7-10)25(2,22)23)24-14(18-9)19-15(21)20-6-5-17-8-20;1-6-10(17-11(13)14-6)7-3-4-8(12)9(5-7)18(2,15)16/h3-5,8-9,12-13,15,19,21H,6-7,10-11,14H2,1-2H3,(H2,28,29,30,32);3-8H,1-2H3,(H,18,19,21);3-5H,1-2H3,(H2,13,14)/t21-;;/m0../s1.

What are the key properties of 5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-amine;N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide;cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-3-phenylpropanoate?

5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-amine;N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide;cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-3-phenylpropanoate has a molecular weight of 1261.80 g/mol, XLogP of 11.60, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-amine;N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide;cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 159464355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).