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

C22H21N3O2S2 — CID 158728206

IUPACcis-(1R,2S)-2-[[6-[[2-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Cc1nc2ccc(Oc3ccnc(-c4cscn4)c3)cc2s1
InChIInChI=1S/C22H21N3O2S2/c26-20-4-2-1-3-14(20)9-22-25-17-6-5-15(11-21(17)29-22)27-16-7-8-23-18(10-16)19-12-28-13-24-19/h5-8,10-14,20,26H,1-4,9H2/t14-,20+/m0/s1
InChIKeyIKTSSTLNSCXDJQ-VBKZILBWSA-N
MW423.56 g/mol
LogP5.70
Rot. Bonds5

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

cis-(1R,2S)-2-[[6-[[2-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol (PubChem CID 158728206) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[6-[[2-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[6-[[2-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
PubChem CID158728206
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC Namecis-(1R,2S)-2-[[6-[[2-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Cc1nc2ccc(Oc3ccnc(-c4cscn4)c3)cc2s1
InChIInChI=1S/C22H21N3O2S2/c26-20-4-2-1-3-14(20)9-22-25-17-6-5-15(11-21(17)29-22)27-16-7-8-23-18(10-16)19-12-28-13-24-19/h5-8,10-14,20,26H,1-4,9H2/t14-,20+/m0/s1
InChIKeyIKTSSTLNSCXDJQ-VBKZILBWSA-N
XLogP5.70
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cis-(1R,2S)-2-[[6-[[2-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol with MolForge

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Related Compounds

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-ethyl-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
CID 159645683
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
4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N,N-dimethylpyridine-2-carboxamide
CID 152984627
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-(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-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
CID 159535285
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
N-(cyclopropylmethyl)-4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 159864524
N-ethyl-4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 158271800
4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-(1-methylpiperidin-3-yl)pyridine-2-carboxamide
CID 158040315
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-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol?
The IUPAC name of 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) is cis-(1R,2S)-2-[[6-[[2-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol.
What is the SMILES notation for cis-(1R,2S)-2-[[6-[[2-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol?
The canonical SMILES for cis-(1R,2S)-2-[[6-[[2-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol is O[C@@H]1CCCC[C@H]1Cc1nc2ccc(Oc3ccnc(-c4cscn4)c3)cc2s1.
What is the InChIKey of cis-(1R,2S)-2-[[6-[[2-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol?
The InChIKey is IKTSSTLNSCXDJQ-VBKZILBWSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c26-20-4-2-1-3-14(20)9-22-25-17-6-5-15(11-21(17)29-22)27-16-7-8-23-18(10-16)19-12-28-13-24-19/h5-8,10-14,20,26H,1-4,9H2/t14-,20+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[6-[[2-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol?
cis-(1R,2S)-2-[[6-[[2-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol has a molecular weight of 423.56 g/mol, XLogP of 5.70, 5 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-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol is sourced from PubChem (CID 158728206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).