2-[[6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]-4-methylpentan-1-ol

C18H20ClN3O2S — CID 87421429

IUPAC2-[[6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)Nc1nc2ccc(Oc3ccnc(Cl)c3)cc2s1
InChIInChI=1S/C18H20ClN3O2S/c1-11(2)7-12(10-23)21-18-22-15-4-3-13(8-16(15)25-18)24-14-5-6-20-17(19)9-14/h3-6,8-9,11-12,23H,7,10H2,1-2H3,(H,21,22)
InChIKeyVHYKCGJJOMBSEG-UHFFFAOYSA-N
MW377.90 g/mol
LogP4.96
Rot. Bonds7

About 2-[[6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]-4-methylpentan-1-ol

2-[[6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]-4-methylpentan-1-ol (PubChem CID 87421429) has the molecular formula C18H20ClN3O2S and a molecular weight of 377.90 g/mol. Its IUPAC name is 2-[[6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name2-[[6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]-4-methylpentan-1-ol
PubChem CID87421429
Molecular FormulaC18H20ClN3O2S
Molecular Weight377.90 g/mol
Exact Mass377.10
IUPAC Name2-[[6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)Nc1nc2ccc(Oc3ccnc(Cl)c3)cc2s1
InChIInChI=1S/C18H20ClN3O2S/c1-11(2)7-12(10-23)21-18-22-15-4-3-13(8-16(15)25-18)24-14-5-6-20-17(19)9-14/h3-6,8-9,11-12,23H,7,10H2,1-2H3,(H,21,22)
InChIKeyVHYKCGJJOMBSEG-UHFFFAOYSA-N
XLogP4.96
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[[6-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol
CID 87421347
4-methyl-2-[[6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol
CID 87421594
6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-amine;4-methylpentan-1-ol
CID 143564368
6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-amine
CID 89325859
4-[[2-[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 87421242
6-ethoxy-N-(5-methylhexan-2-yl)-1,3-benzothiazol-2-amine
CID 79518155
2-cyclohexyl-2-[[6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]ethanol
CID 87421244
6-methoxy-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 78908950
(2S)-2-(carbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylpentanamide
CID 8883314
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 23859848
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)propanamide
CID 60852509
N-(1-cyclohexylethyl)-6-[(2-pyridin-3-yl-4-pyridinyl)oxy]-1,3-benzothiazol-2-amine
CID 87589252

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]-4-methylpentan-1-ol?
The IUPAC name of 2-[[6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]-4-methylpentan-1-ol (CID 87421429) is 2-[[6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]-4-methylpentan-1-ol.
What is the SMILES notation for 2-[[6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]-4-methylpentan-1-ol?
The canonical SMILES for 2-[[6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]-4-methylpentan-1-ol is CC(C)CC(CO)Nc1nc2ccc(Oc3ccnc(Cl)c3)cc2s1.
What is the InChIKey of 2-[[6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]-4-methylpentan-1-ol?
The InChIKey is VHYKCGJJOMBSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2S/c1-11(2)7-12(10-23)21-18-22-15-4-3-13(8-16(15)25-18)24-14-5-6-20-17(19)9-14/h3-6,8-9,11-12,23H,7,10H2,1-2H3,(H,21,22).
What are the key properties of 2-[[6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]-4-methylpentan-1-ol?
2-[[6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]-4-methylpentan-1-ol has a molecular weight of 377.90 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]-4-methylpentan-1-ol is sourced from PubChem (CID 87421429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).