4-methyl-2-[[6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol

C24H29N5O2S — CID 87421594

IUPAC4-methyl-2-[[6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol
SMILESCCCn1cc(-c2cc(Oc3ccc4nc(NC(CO)CC(C)C)sc4c3)ccn2)cn1
InChIInChI=1S/C24H29N5O2S/c1-4-9-29-14-17(13-26-29)22-11-20(7-8-25-22)31-19-5-6-21-23(12-19)32-24(28-21)27-18(15-30)10-16(2)3/h5-8,11-14,16,18,30H,4,9-10,15H2,1-3H3,(H,27,28)
InChIKeyFQOIJGJRLYTGKM-UHFFFAOYSA-N
MW451.60 g/mol
LogP5.58
Rot. Bonds10

About 4-methyl-2-[[6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol

4-methyl-2-[[6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol (PubChem CID 87421594) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is 4-methyl-2-[[6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol.

Molecular Properties

Compound Name4-methyl-2-[[6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol
PubChem CID87421594
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name4-methyl-2-[[6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol
SMILESCCCn1cc(-c2cc(Oc3ccc4nc(NC(CO)CC(C)C)sc4c3)ccn2)cn1
InChIInChI=1S/C24H29N5O2S/c1-4-9-29-14-17(13-26-29)22-11-20(7-8-25-22)31-19-5-6-21-23(12-19)32-24(28-21)27-18(15-30)10-16(2)3/h5-8,11-14,16,18,30H,4,9-10,15H2,1-3H3,(H,27,28)
InChIKeyFQOIJGJRLYTGKM-UHFFFAOYSA-N
XLogP5.58
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.60
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-methyl-2-[[6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol with MolForge

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Related Compounds

2-[[6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]-4-methylpentan-1-ol
CID 87421429
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
N-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane
CID 162193572
2-cyclohexyl-2-[[6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]ethanol
CID 87421244
N-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
CID 87421252
N-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane
CID 160513529
N-cyclohexyl-6-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
CID 89325750
N-cyclohexyl-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
CID 89325676
N-cyclohexyl-6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
CID 89325778
6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazole
CID 141333899
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-(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 4-methyl-2-[[6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol?
The IUPAC name of 4-methyl-2-[[6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol (CID 87421594) is 4-methyl-2-[[6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol.
What is the SMILES notation for 4-methyl-2-[[6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol?
The canonical SMILES for 4-methyl-2-[[6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol is CCCn1cc(-c2cc(Oc3ccc4nc(NC(CO)CC(C)C)sc4c3)ccn2)cn1.
What is the InChIKey of 4-methyl-2-[[6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol?
The InChIKey is FQOIJGJRLYTGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-4-9-29-14-17(13-26-29)22-11-20(7-8-25-22)31-19-5-6-21-23(12-19)32-24(28-21)27-18(15-30)10-16(2)3/h5-8,11-14,16,18,30H,4,9-10,15H2,1-3H3,(H,27,28).
What are the key properties of 4-methyl-2-[[6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol?
4-methyl-2-[[6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol has a molecular weight of 451.60 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol is sourced from PubChem (CID 87421594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).