3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-hydroxybenzamide

C24H26Cl2N4O2S2 — CID 23030587

IUPAC3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-hydroxybenzamide
SMILESO=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1ccc(O)c(Cl)c1
InChIInChI=1S/C24H26Cl2N4O2S2/c25-16-13-20(33-14-16)21-23(30-10-8-29(9-11-30)17-4-2-1-3-5-17)34-24(27-21)28-22(32)15-6-7-19(31)18(26)12-15/h6-7,12-14,17,31H,1-5,8-11H2,(H,27,28,32)
InChIKeyFLNMDDZVFJIMSD-UHFFFAOYSA-N
MW537.54 g/mol
LogP6.59
Rot. Bonds5

About 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-hydroxybenzamide

3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-hydroxybenzamide (PubChem CID 23030587) has the molecular formula C24H26Cl2N4O2S2 and a molecular weight of 537.54 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-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-hydroxybenzamide
PubChem CID23030587
Molecular FormulaC24H26Cl2N4O2S2
Molecular Weight537.54 g/mol
Exact Mass536.09
IUPAC Name3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-hydroxybenzamide
SMILESO=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1ccc(O)c(Cl)c1
InChIInChI=1S/C24H26Cl2N4O2S2/c25-16-13-20(33-14-16)21-23(30-10-8-29(9-11-30)17-4-2-1-3-5-17)34-24(27-21)28-22(32)15-6-7-19(31)18(26)12-15/h6-7,12-14,17,31H,1-5,8-11H2,(H,27,28,32)
InChIKeyFLNMDDZVFJIMSD-UHFFFAOYSA-N
XLogP6.59
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.54
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-hydroxybenzamide (CID 23030587) is 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-hydroxybenzamide.
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-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-hydroxybenzamide is O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1ccc(O)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-hydroxybenzamide?
The InChIKey is FLNMDDZVFJIMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O2S2/c25-16-13-20(33-14-16)21-23(30-10-8-29(9-11-30)17-4-2-1-3-5-17)34-24(27-21)28-22(32)15-6-7-19(31)18(26)12-15/h6-7,12-14,17,31H,1-5,8-11H2,(H,27,28,32).
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-hydroxybenzamide?
3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-hydroxybenzamide has a molecular weight of 537.54 g/mol, XLogP of 6.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-hydroxybenzamide is sourced from PubChem (CID 23030587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).