4-[4-[[2-[[(1R)-2-methylidenecyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]piperazin-2-one

C23H25N5O2S — CID 131968174

IUPAC4-[4-[[2-[[(1R)-2-methylidenecyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]piperazin-2-one
SMILESC=C1CCCC[C@H]1Nc1nc2ccc(Oc3ccnc(N4CCNC(=O)C4)c3)cc2s1
InChIInChI=1S/C23H25N5O2S/c1-15-4-2-3-5-18(15)26-23-27-19-7-6-16(12-20(19)31-23)30-17-8-9-24-21(13-17)28-11-10-25-22(29)14-28/h6-9,12-13,18H,1-5,10-11,14H2,(H,25,29)(H,26,27)/t18-/m1/s1
InChIKeyLVFMXRRYJUBCOX-GOSISDBHSA-N
MW435.55 g/mol
LogP4.33
Rot. Bonds5

About 4-[4-[[2-[[(1R)-2-methylidenecyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]piperazin-2-one

4-[4-[[2-[[(1R)-2-methylidenecyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]piperazin-2-one (PubChem CID 131968174) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 4-[4-[[2-[[(1R)-2-methylidenecyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[[2-[[(1R)-2-methylidenecyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]piperazin-2-one
PubChem CID131968174
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name4-[4-[[2-[[(1R)-2-methylidenecyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]piperazin-2-one
SMILESC=C1CCCC[C@H]1Nc1nc2ccc(Oc3ccnc(N4CCNC(=O)C4)c3)cc2s1
InChIInChI=1S/C23H25N5O2S/c1-15-4-2-3-5-18(15)26-23-27-19-7-6-16(12-20(19)31-23)30-17-8-9-24-21(13-17)28-11-10-25-22(29)14-28/h6-9,12-13,18H,1-5,10-11,14H2,(H,25,29)(H,26,27)/t18-/m1/s1
InChIKeyLVFMXRRYJUBCOX-GOSISDBHSA-N
XLogP4.33
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(1R)-2-methylidenecyclohexyl]-1,3-benzothiazol-2-amine
CID 143564432
N-cyclohexyl-6-[(2-pyridin-2-yl-4-pyridinyl)oxy]-1,3-benzothiazol-2-amine
CID 89325661
N-cyclohexyl-6-[[2-(2-cyclopropylethynyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
CID 143564351
N-cyclohexyl-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
CID 89325676
methane;trans-(1R,2R)-2-[[6-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 160546105
N-cyclohexyl-6-[[2-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
CID 89325666
trans-(1R,2R)-2-[[6-[[2-(iodomethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 89325717
N-cycloheptyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908893
(3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylic acid
CID 88879010
N-cyclohexyl-6-[[5-(4-fluorophenyl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-amine
CID 89225496
N-cyclohexyl-6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
CID 89325778
4-[[2-[(2-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 87421368

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[[(1R)-2-methylidenecyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]piperazin-2-one?
The IUPAC name of 4-[4-[[2-[[(1R)-2-methylidenecyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]piperazin-2-one (CID 131968174) is 4-[4-[[2-[[(1R)-2-methylidenecyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]piperazin-2-one.
What is the SMILES notation for 4-[4-[[2-[[(1R)-2-methylidenecyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]piperazin-2-one?
The canonical SMILES for 4-[4-[[2-[[(1R)-2-methylidenecyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]piperazin-2-one is C=C1CCCC[C@H]1Nc1nc2ccc(Oc3ccnc(N4CCNC(=O)C4)c3)cc2s1.
What is the InChIKey of 4-[4-[[2-[[(1R)-2-methylidenecyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]piperazin-2-one?
The InChIKey is LVFMXRRYJUBCOX-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-15-4-2-3-5-18(15)26-23-27-19-7-6-16(12-20(19)31-23)30-17-8-9-24-21(13-17)28-11-10-25-22(29)14-28/h6-9,12-13,18H,1-5,10-11,14H2,(H,25,29)(H,26,27)/t18-/m1/s1.
What are the key properties of 4-[4-[[2-[[(1R)-2-methylidenecyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]piperazin-2-one?
4-[4-[[2-[[(1R)-2-methylidenecyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]piperazin-2-one has a molecular weight of 435.55 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[[(1R)-2-methylidenecyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]piperazin-2-one is sourced from PubChem (CID 131968174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).