3-chloro-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide

C28H32ClFN4O3S — CID 23030594

IUPAC3-chloro-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide
SMILESO=C(Nc1nc(-c2ccc(F)cc2)c(N2CCN(C3CCCCC3)CC2)s1)c1ccc(OCCO)c(Cl)c1
InChIInChI=1S/C28H32ClFN4O3S/c29-23-18-20(8-11-24(23)37-17-16-35)26(36)32-28-31-25(19-6-9-21(30)10-7-19)27(38-28)34-14-12-33(13-15-34)22-4-2-1-3-5-22/h6-11,18,22,35H,1-5,12-17H2,(H,31,32,36)
InChIKeyVXZBWPCTYZPBLT-UHFFFAOYSA-N
MW559.11 g/mol
LogP5.68
Rot. Bonds8

About 3-chloro-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide

3-chloro-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide (PubChem CID 23030594) has the molecular formula C28H32ClFN4O3S and a molecular weight of 559.11 g/mol. Its IUPAC name is 3-chloro-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide.

Molecular Properties

Compound Name3-chloro-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide
PubChem CID23030594
Molecular FormulaC28H32ClFN4O3S
Molecular Weight559.11 g/mol
Exact Mass558.19
IUPAC Name3-chloro-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide
SMILESO=C(Nc1nc(-c2ccc(F)cc2)c(N2CCN(C3CCCCC3)CC2)s1)c1ccc(OCCO)c(Cl)c1
InChIInChI=1S/C28H32ClFN4O3S/c29-23-18-20(8-11-24(23)37-17-16-35)26(36)32-28-31-25(19-6-9-21(30)10-7-19)27(38-28)34-14-12-33(13-15-34)22-4-2-1-3-5-22/h6-11,18,22,35H,1-5,12-17H2,(H,31,32,36)
InChIKeyVXZBWPCTYZPBLT-UHFFFAOYSA-N
XLogP5.68
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.11
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide?
The IUPAC name of 3-chloro-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide (CID 23030594) is 3-chloro-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide.
What is the SMILES notation for 3-chloro-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide?
The canonical SMILES for 3-chloro-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide is O=C(Nc1nc(-c2ccc(F)cc2)c(N2CCN(C3CCCCC3)CC2)s1)c1ccc(OCCO)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide?
The InChIKey is VXZBWPCTYZPBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN4O3S/c29-23-18-20(8-11-24(23)37-17-16-35)26(36)32-28-31-25(19-6-9-21(30)10-7-19)27(38-28)34-14-12-33(13-15-34)22-4-2-1-3-5-22/h6-11,18,22,35H,1-5,12-17H2,(H,31,32,36).
What are the key properties of 3-chloro-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide?
3-chloro-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide has a molecular weight of 559.11 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 23030594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).