(2S)-1-cyclohexyl-2-[(6-quinolin-4-yloxy-1,3-benzothiazol-2-yl)amino]propan-2-ol

C25H27N3O2S — CID 87421206

IUPAC(2S)-1-cyclohexyl-2-[(6-quinolin-4-yloxy-1,3-benzothiazol-2-yl)amino]propan-2-ol
SMILESC[C@](O)(CC1CCCCC1)Nc1nc2ccc(Oc3ccnc4ccccc34)cc2s1
InChIInChI=1S/C25H27N3O2S/c1-25(29,16-17-7-3-2-4-8-17)28-24-27-21-12-11-18(15-23(21)31-24)30-22-13-14-26-20-10-6-5-9-19(20)22/h5-6,9-15,17,29H,2-4,7-8,16H2,1H3,(H,27,28)/t25-/m0/s1
InChIKeyQNRJKVBLEGFZRA-VWLOTQADSA-N
MW433.58 g/mol
LogP6.73
Rot. Bonds6

About (2S)-1-cyclohexyl-2-[(6-quinolin-4-yloxy-1,3-benzothiazol-2-yl)amino]propan-2-ol

(2S)-1-cyclohexyl-2-[(6-quinolin-4-yloxy-1,3-benzothiazol-2-yl)amino]propan-2-ol (PubChem CID 87421206) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is (2S)-1-cyclohexyl-2-[(6-quinolin-4-yloxy-1,3-benzothiazol-2-yl)amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-cyclohexyl-2-[(6-quinolin-4-yloxy-1,3-benzothiazol-2-yl)amino]propan-2-ol
PubChem CID87421206
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name(2S)-1-cyclohexyl-2-[(6-quinolin-4-yloxy-1,3-benzothiazol-2-yl)amino]propan-2-ol
SMILESC[C@](O)(CC1CCCCC1)Nc1nc2ccc(Oc3ccnc4ccccc34)cc2s1
InChIInChI=1S/C25H27N3O2S/c1-25(29,16-17-7-3-2-4-8-17)28-24-27-21-12-11-18(15-23(21)31-24)30-22-13-14-26-20-10-6-5-9-19(20)22/h5-6,9-15,17,29H,2-4,7-8,16H2,1H3,(H,27,28)/t25-/m0/s1
InChIKeyQNRJKVBLEGFZRA-VWLOTQADSA-N
XLogP6.73
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-1-cyclohexyl-2-[(6-quinolin-4-yloxy-1,3-benzothiazol-2-yl)amino]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

N-cyclohexyl-6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-amine
CID 89325887
N-cyclohexyl-6-(8-fluoroquinolin-4-yl)oxy-1,3-benzothiazol-2-amine
CID 89325762
N-(2-cyclopentylethyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79519168
N-cyclohexyl-6-[(2-pyridin-2-yl-4-pyridinyl)oxy]-1,3-benzothiazol-2-amine
CID 89325661
N-(cyclohexylmethyl)-6-(1-methylpyrazolo[5,4-c]pyridazin-4-yl)oxy-1,3-benzothiazol-2-amine
CID 59333487
4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-3-methylpyridine-2-carboxylic acid
CID 172855612
N-cycloheptyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908893
N-(cyclopentylmethyl)-1,3-benzothiazol-2-amine
CID 12741817
4-[[2-[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 87421242
N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 7948425
1-cyclohexyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea
CID 3458373
N-methyl-3-[[2-[(1-methylsulfonylpiperidin-3-yl)methylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 87658599

Frequently Asked Questions

What is the IUPAC name of (2S)-1-cyclohexyl-2-[(6-quinolin-4-yloxy-1,3-benzothiazol-2-yl)amino]propan-2-ol?
The IUPAC name of (2S)-1-cyclohexyl-2-[(6-quinolin-4-yloxy-1,3-benzothiazol-2-yl)amino]propan-2-ol (CID 87421206) is (2S)-1-cyclohexyl-2-[(6-quinolin-4-yloxy-1,3-benzothiazol-2-yl)amino]propan-2-ol.
What is the SMILES notation for (2S)-1-cyclohexyl-2-[(6-quinolin-4-yloxy-1,3-benzothiazol-2-yl)amino]propan-2-ol?
The canonical SMILES for (2S)-1-cyclohexyl-2-[(6-quinolin-4-yloxy-1,3-benzothiazol-2-yl)amino]propan-2-ol is C[C@](O)(CC1CCCCC1)Nc1nc2ccc(Oc3ccnc4ccccc34)cc2s1.
What is the InChIKey of (2S)-1-cyclohexyl-2-[(6-quinolin-4-yloxy-1,3-benzothiazol-2-yl)amino]propan-2-ol?
The InChIKey is QNRJKVBLEGFZRA-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-25(29,16-17-7-3-2-4-8-17)28-24-27-21-12-11-18(15-23(21)31-24)30-22-13-14-26-20-10-6-5-9-19(20)22/h5-6,9-15,17,29H,2-4,7-8,16H2,1H3,(H,27,28)/t25-/m0/s1.
What are the key properties of (2S)-1-cyclohexyl-2-[(6-quinolin-4-yloxy-1,3-benzothiazol-2-yl)amino]propan-2-ol?
(2S)-1-cyclohexyl-2-[(6-quinolin-4-yloxy-1,3-benzothiazol-2-yl)amino]propan-2-ol has a molecular weight of 433.58 g/mol, XLogP of 6.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-cyclohexyl-2-[(6-quinolin-4-yloxy-1,3-benzothiazol-2-yl)amino]propan-2-ol is sourced from PubChem (CID 87421206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).