2-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]propyl 2,2,2-trifluoroacetate

C29H31Cl2F3N4O4S2 — CID 87274093

About 2-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]propyl 2,2,2-trifluoroacetate

2-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]propyl 2,2,2-trifluoroacetate (PubChem CID 87274093) has the molecular formula C29H31Cl2F3N4O4S2 and a molecular weight of 691.63 g/mol. Its IUPAC name is 2-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]propyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]propyl 2,2,2-trifluoroacetate
• PubChem CID: 87274093
• Molecular Formula: C29H31Cl2F3N4O4S2
• Molecular Weight: 691.63 g/mol
• Exact Mass: 690.11
• IUPAC Name: 2-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]propyl 2,2,2-trifluoroacetate
• SMILES: CC(COC(=O)C(F)(F)F)Oc1ccc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3CCN(C4CCCCC4)CC3)s2)cc1Cl
• InChI: InChI=1S/C29H31Cl2F3N4O4S2/c1-17(15-41-27(40)29(32,33)34)42-22-8-7-18(13-21(22)31)25(39)36-28-35-24(23-14-19(30)16-43-23)26(44-28)38-11-9-37(10-12-38)20-5-3-2-4-6-20/h7-8,13-14,16-17,20H,2-6,9-12,15H2,1H3,(H,35,36,39)
• InChIKey: OQRXBBLHOKZWEC-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.63
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]propyl 2,2,2-trifluoroacetate?

The IUPAC name of 2-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]propyl 2,2,2-trifluoroacetate (CID 87274093) is 2-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]propyl 2,2,2-trifluoroacetate.

What is the SMILES notation for 2-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]propyl 2,2,2-trifluoroacetate?

The canonical SMILES for 2-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]propyl 2,2,2-trifluoroacetate is CC(COC(=O)C(F)(F)F)Oc1ccc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3CCN(C4CCCCC4)CC3)s2)cc1Cl.

What is the InChIKey of 2-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]propyl 2,2,2-trifluoroacetate?

The InChIKey is OQRXBBLHOKZWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2F3N4O4S2/c1-17(15-41-27(40)29(32,33)34)42-22-8-7-18(13-21(22)31)25(39)36-28-35-24(23-14-19(30)16-43-23)26(44-28)38-11-9-37(10-12-38)20-5-3-2-4-6-20/h7-8,13-14,16-17,20H,2-6,9-12,15H2,1H3,(H,35,36,39).

What are the key properties of 2-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]propyl 2,2,2-trifluoroacetate?

2-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]propyl 2,2,2-trifluoroacetate has a molecular weight of 691.63 g/mol, XLogP of 7.76, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]propyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87274093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).