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

C26H30Cl2N4O3S2 — CID 23030548

IUPAC3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide
SMILESO=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1ccc(OCCO)c(Cl)c1
InChIInChI=1S/C26H30Cl2N4O3S2/c27-18-15-22(36-16-18)23-25(32-10-8-31(9-11-32)19-4-2-1-3-5-19)37-26(29-23)30-24(34)17-6-7-21(20(28)14-17)35-13-12-33/h6-7,14-16,19,33H,1-5,8-13H2,(H,29,30,34)
InChIKeyRHHWHWQTTAODDP-UHFFFAOYSA-N
MW581.59 g/mol
LogP6.26
Rot. Bonds8

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

3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide (PubChem CID 23030548) has the molecular formula C26H30Cl2N4O3S2 and a molecular weight of 581.59 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-(2-hydroxyethoxy)benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide
PubChem CID23030548
Molecular FormulaC26H30Cl2N4O3S2
Molecular Weight581.59 g/mol
Exact Mass580.11
IUPAC Name3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide
SMILESO=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1ccc(OCCO)c(Cl)c1
InChIInChI=1S/C26H30Cl2N4O3S2/c27-18-15-22(36-16-18)23-25(32-10-8-31(9-11-32)19-4-2-1-3-5-19)37-26(29-23)30-24(34)17-6-7-21(20(28)14-17)35-13-12-33/h6-7,14-16,19,33H,1-5,8-13H2,(H,29,30,34)
InChIKeyRHHWHWQTTAODDP-UHFFFAOYSA-N
XLogP6.26
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.59
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(2-hydroxyethoxy)benzamide?
The IUPAC name of 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide (CID 23030548) is 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide.
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-(2-hydroxyethoxy)benzamide?
The canonical SMILES for 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide is O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1ccc(OCCO)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-(2-hydroxyethoxy)benzamide?
The InChIKey is RHHWHWQTTAODDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N4O3S2/c27-18-15-22(36-16-18)23-25(32-10-8-31(9-11-32)19-4-2-1-3-5-19)37-26(29-23)30-24(34)17-6-7-21(20(28)14-17)35-13-12-33/h6-7,14-16,19,33H,1-5,8-13H2,(H,29,30,34).
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-(2-hydroxyethoxy)benzamide?
3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide has a molecular weight of 581.59 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 23030548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).