3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide;2,2,2-trifluoroacetic acid

C29H33Cl2F3N4O5S2 — CID 87274094

IUPAC3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide;2,2,2-trifluoroacetic acid
SMILESCC(CO)Oc1ccc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3CCN(C4CCCCC4)CC3)s2)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C27H32Cl2N4O3S2.C2HF3O2/c1-17(15-34)36-22-8-7-18(13-21(22)29)25(35)31-27-30-24(23-14-19(28)16-37-23)26(38-27)33-11-9-32(10-12-33)20-5-3-2-4-6-20;3-2(4,5)1(6)7/h7-8,13-14,16-17,20,34H,2-6,9-12,15H2,1H3,(H,30,31,35);(H,6,7)
InChIKeyYZBMRMHAKOEPRH-UHFFFAOYSA-N
MW709.64 g/mol
LogP7.28
Rot. Bonds8

About 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide;2,2,2-trifluoroacetic acid

3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 87274094) has the molecular formula C29H33Cl2F3N4O5S2 and a molecular weight of 709.64 g/mol. Its IUPAC name is 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide;2,2,2-trifluoroacetic acid
PubChem CID87274094
Molecular FormulaC29H33Cl2F3N4O5S2
Molecular Weight709.64 g/mol
Exact Mass708.12
IUPAC Name3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide;2,2,2-trifluoroacetic acid
SMILESCC(CO)Oc1ccc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3CCN(C4CCCCC4)CC3)s2)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C27H32Cl2N4O3S2.C2HF3O2/c1-17(15-34)36-22-8-7-18(13-21(22)29)25(35)31-27-30-24(23-14-19(28)16-37-23)26(38-27)33-11-9-32(10-12-33)20-5-3-2-4-6-20;3-2(4,5)1(6)7/h7-8,13-14,16-17,20,34H,2-6,9-12,15H2,1H3,(H,30,31,35);(H,6,7)
InChIKeyYZBMRMHAKOEPRH-UHFFFAOYSA-N
XLogP7.28
TPSA115.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.64
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide;2,2,2-trifluoroacetic acid (CID 87274094) is 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide;2,2,2-trifluoroacetic acid is CC(CO)Oc1ccc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3CCN(C4CCCCC4)CC3)s2)cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is YZBMRMHAKOEPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N4O3S2.C2HF3O2/c1-17(15-34)36-22-8-7-18(13-21(22)29)25(35)31-27-30-24(23-14-19(28)16-37-23)26(38-27)33-11-9-32(10-12-33)20-5-3-2-4-6-20;3-2(4,5)1(6)7/h7-8,13-14,16-17,20,34H,2-6,9-12,15H2,1H3,(H,30,31,35);(H,6,7).
What are the key properties of 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide;2,2,2-trifluoroacetic acid?
3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 709.64 g/mol, XLogP of 7.28, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87274094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).