cis-(1R,2S)-2-[[6-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol

C30H34N4O2S — CID 59563570

IUPACcis-(1R,2S)-2-[[6-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
SMILESCN1CCN(c2ccc(-c3cc(Oc4ccc5nc(C[C@@H]6CCCC[C@H]6O)sc5c4)ccn3)cc2)CC1
InChIInChI=1S/C30H34N4O2S/c1-33-14-16-34(17-15-33)23-8-6-21(7-9-23)27-19-25(12-13-31-27)36-24-10-11-26-29(20-24)37-30(32-26)18-22-4-2-3-5-28(22)35/h6-13,19-20,22,28,35H,2-5,14-18H2,1H3/t22-,28+/m0/s1
InChIKeyJUWVJVMTOFCJIR-RBISFHTESA-N
MW514.70 g/mol
LogP6.00
Rot. Bonds6

About cis-(1R,2S)-2-[[6-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol

cis-(1R,2S)-2-[[6-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol (PubChem CID 59563570) has the molecular formula C30H34N4O2S and a molecular weight of 514.70 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[6-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[6-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
PubChem CID59563570
Molecular FormulaC30H34N4O2S
Molecular Weight514.70 g/mol
Exact Mass514.24
IUPAC Namecis-(1R,2S)-2-[[6-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
SMILESCN1CCN(c2ccc(-c3cc(Oc4ccc5nc(C[C@@H]6CCCC[C@H]6O)sc5c4)ccn3)cc2)CC1
InChIInChI=1S/C30H34N4O2S/c1-33-14-16-34(17-15-33)23-8-6-21(7-9-23)27-19-25(12-13-31-27)36-24-10-11-26-29(20-24)37-30(32-26)18-22-4-2-3-5-28(22)35/h6-13,19-20,22,28,35H,2-5,14-18H2,1H3/t22-,28+/m0/s1
InChIKeyJUWVJVMTOFCJIR-RBISFHTESA-N
XLogP6.00
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

cis-(1R,2S)-2-[[6-[[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
CID 161435359
cis-(1R,2S)-2-[[6-[[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
CID 159535285
cis-(1R,2S)-2-[[6-[[2-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
CID 162001900
cis-(1R,2S)-2-[[6-[[2-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
CID 158728206
cis-(1R,2S)-2-[[6-[[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
CID 147129468
cis-(1R,2S)-2-[[6-[[2-(3-methylimidazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
CID 159340194
cis-(1R,2S)-2-[[6-[(2-ethyl-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
CID 159645683
4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-(1-methylpiperidin-3-yl)pyridine-2-carboxamide
CID 158040315
4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N,N-dimethylpyridine-2-carboxamide
CID 152984627
N-ethyl-4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 158271800
N-(cyclopropylmethyl)-4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 159864524
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 159606022

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[6-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol?
The IUPAC name of cis-(1R,2S)-2-[[6-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol (CID 59563570) is cis-(1R,2S)-2-[[6-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol.
What is the SMILES notation for cis-(1R,2S)-2-[[6-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol?
The canonical SMILES for cis-(1R,2S)-2-[[6-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol is CN1CCN(c2ccc(-c3cc(Oc4ccc5nc(C[C@@H]6CCCC[C@H]6O)sc5c4)ccn3)cc2)CC1.
What is the InChIKey of cis-(1R,2S)-2-[[6-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol?
The InChIKey is JUWVJVMTOFCJIR-RBISFHTESA-N. The full InChI is InChI=1S/C30H34N4O2S/c1-33-14-16-34(17-15-33)23-8-6-21(7-9-23)27-19-25(12-13-31-27)36-24-10-11-26-29(20-24)37-30(32-26)18-22-4-2-3-5-28(22)35/h6-13,19-20,22,28,35H,2-5,14-18H2,1H3/t22-,28+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[6-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol?
cis-(1R,2S)-2-[[6-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol has a molecular weight of 514.70 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[6-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol is sourced from PubChem (CID 59563570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).