[1-[2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[2-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazin-1-yl]methanone;hydrochloride

C32H40ClN5O4S — CID 69041842

IUPAC[1-[2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[2-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazin-1-yl]methanone;hydrochloride
SMILESCOCC1(O)CCCCC1n1cnc(C(=O)N2CCNCC2CCOc2ccc3sc(C)nc3c2)c1-c1ccccc1.Cl
InChIInChI=1S/C32H39N5O4S.ClH/c1-22-35-26-18-25(11-12-27(26)42-22)41-17-13-24-19-33-15-16-36(24)31(38)29-30(23-8-4-3-5-9-23)37(21-34-29)28-10-6-7-14-32(28,39)20-40-2;/h3-5,8-9,11-12,18,21,24,28,33,39H,6-7,10,13-17,19-20H2,1-2H3;1H
InChIKeyOFFRVNYMHJRURB-UHFFFAOYSA-N
MW626.22 g/mol
LogP5.27
Rot. Bonds9

About [1-[2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[2-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazin-1-yl]methanone;hydrochloride

[1-[2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[2-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazin-1-yl]methanone;hydrochloride (PubChem CID 69041842) has the molecular formula C32H40ClN5O4S and a molecular weight of 626.22 g/mol. Its IUPAC name is [1-[2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[2-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[1-[2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[2-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazin-1-yl]methanone;hydrochloride
PubChem CID69041842
Molecular FormulaC32H40ClN5O4S
Molecular Weight626.22 g/mol
Exact Mass625.25
IUPAC Name[1-[2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[2-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazin-1-yl]methanone;hydrochloride
SMILESCOCC1(O)CCCCC1n1cnc(C(=O)N2CCNCC2CCOc2ccc3sc(C)nc3c2)c1-c1ccccc1.Cl
InChIInChI=1S/C32H39N5O4S.ClH/c1-22-35-26-18-25(11-12-27(26)42-22)41-17-13-24-19-33-15-16-36(24)31(38)29-30(23-8-4-3-5-9-23)37(21-34-29)28-10-6-7-14-32(28,39)20-40-2;/h3-5,8-9,11-12,18,21,24,28,33,39H,6-7,10,13-17,19-20H2,1-2H3;1H
InChIKeyOFFRVNYMHJRURB-UHFFFAOYSA-N
XLogP5.27
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.22
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [1-[2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[2-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazin-1-yl]methanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[2-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of [1-[2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[2-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazin-1-yl]methanone;hydrochloride (CID 69041842) is [1-[2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[2-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [1-[2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[2-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for [1-[2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[2-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazin-1-yl]methanone;hydrochloride is COCC1(O)CCCCC1n1cnc(C(=O)N2CCNCC2CCOc2ccc3sc(C)nc3c2)c1-c1ccccc1.Cl.
What is the InChIKey of [1-[2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[2-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazin-1-yl]methanone;hydrochloride?
The InChIKey is OFFRVNYMHJRURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O4S.ClH/c1-22-35-26-18-25(11-12-27(26)42-22)41-17-13-24-19-33-15-16-36(24)31(38)29-30(23-8-4-3-5-9-23)37(21-34-29)28-10-6-7-14-32(28,39)20-40-2;/h3-5,8-9,11-12,18,21,24,28,33,39H,6-7,10,13-17,19-20H2,1-2H3;1H.
What are the key properties of [1-[2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[2-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazin-1-yl]methanone;hydrochloride?
[1-[2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[2-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazin-1-yl]methanone;hydrochloride has a molecular weight of 626.22 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[2-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 69041842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).