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

C26H31Cl3N4O3S2 — CID 23030547

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

3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide;hydrochloride (PubChem CID 23030547) has the molecular formula C26H31Cl3N4O3S2 and a molecular weight of 618.05 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;hydrochloride.

Molecular Properties

• Compound Name: 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide;hydrochloride
• PubChem CID: 23030547
• Molecular Formula: C26H31Cl3N4O3S2
• Molecular Weight: 618.05 g/mol
• Exact Mass: 616.09
• IUPAC Name: 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide;hydrochloride
• SMILES: Cl.O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1ccc(OCCO)c(Cl)c1
• InChI: InChI=1S/C26H30Cl2N4O3S2.ClH/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);1H
• InChIKey: IZOFNGUVOXOPML-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.05
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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;hydrochloride?

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;hydrochloride (CID 23030547) is 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide;hydrochloride.

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;hydrochloride?

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;hydrochloride is Cl.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;hydrochloride?

The InChIKey is IZOFNGUVOXOPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N4O3S2.ClH/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);1H.

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;hydrochloride?

3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide;hydrochloride has a molecular weight of 618.05 g/mol, XLogP of 6.68, 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;hydrochloride is sourced from PubChem (CID 23030547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).