4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N,N-dimethylpyridine-2-carboxamide

C22H25N3O3S — CID 152984627

IUPAC4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N,N-dimethylpyridine-2-carboxamide
SMILESCN(C)C(=O)c1cc(Oc2ccc3nc(C[C@@H]4CCCC[C@H]4O)sc3c2)ccn1
InChIInChI=1S/C22H25N3O3S/c1-25(2)22(27)18-12-16(9-10-23-18)28-15-7-8-17-20(13-15)29-21(24-17)11-14-5-3-4-6-19(14)26/h7-10,12-14,19,26H,3-6,11H2,1-2H3/t14-,19+/m0/s1
InChIKeyUVBIHWSHMHVTGF-IFXJQAMLSA-N
MW411.53 g/mol
LogP4.28
Rot. Bonds5

About 4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N,N-dimethylpyridine-2-carboxamide

4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 152984627) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N,N-dimethylpyridine-2-carboxamide
PubChem CID152984627
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N,N-dimethylpyridine-2-carboxamide
SMILESCN(C)C(=O)c1cc(Oc2ccc3nc(C[C@@H]4CCCC[C@H]4O)sc3c2)ccn1
InChIInChI=1S/C22H25N3O3S/c1-25(2)22(27)18-12-16(9-10-23-18)28-15-7-8-17-20(13-15)29-21(24-17)11-14-5-3-4-6-19(14)26/h7-10,12-14,19,26H,3-6,11H2,1-2H3/t14-,19+/m0/s1
InChIKeyUVBIHWSHMHVTGF-IFXJQAMLSA-N
XLogP4.28
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N,N-dimethylpyridine-2-carboxamide with MolForge

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Related Compounds

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
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-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
CID 159535285
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
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-thiazol-5-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
CID 162001900
cis-(1R,2S)-2-[[6-[[2-(1,3,5-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-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
CID 59563570
4-[[2-[[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 147729581

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N,N-dimethylpyridine-2-carboxamide?
The IUPAC name of 4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N,N-dimethylpyridine-2-carboxamide (CID 152984627) is 4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N,N-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N,N-dimethylpyridine-2-carboxamide?
The canonical SMILES for 4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N,N-dimethylpyridine-2-carboxamide is CN(C)C(=O)c1cc(Oc2ccc3nc(C[C@@H]4CCCC[C@H]4O)sc3c2)ccn1.
What is the InChIKey of 4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is UVBIHWSHMHVTGF-IFXJQAMLSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-25(2)22(27)18-12-16(9-10-23-18)28-15-7-8-17-20(13-15)29-21(24-17)11-14-5-3-4-6-19(14)26/h7-10,12-14,19,26H,3-6,11H2,1-2H3/t14-,19+/m0/s1.
What are the key properties of 4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N,N-dimethylpyridine-2-carboxamide?
4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 152984627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).