N-cyclohexyl-6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine

C25H27N5O3S — CID 89325778

IUPACN-cyclohexyl-6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
SMILESc1cc(Oc2ccc3nc(NC4CCCCC4)sc3c2)cc(-c2cnn(CC3OCCO3)c2)n1
InChIInChI=1S/C25H27N5O3S/c1-2-4-18(5-3-1)28-25-29-21-7-6-19(13-23(21)34-25)33-20-8-9-26-22(12-20)17-14-27-30(15-17)16-24-31-10-11-32-24/h6-9,12-15,18,24H,1-5,10-11,16H2,(H,28,29)
InChIKeyATNUMLBOUDQWKY-UHFFFAOYSA-N
MW477.59 g/mol
LogP5.46
Rot. Bonds7

About N-cyclohexyl-6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine

N-cyclohexyl-6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine (PubChem CID 89325778) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-cyclohexyl-6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-cyclohexyl-6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
PubChem CID89325778
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC NameN-cyclohexyl-6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
SMILESc1cc(Oc2ccc3nc(NC4CCCCC4)sc3c2)cc(-c2cnn(CC3OCCO3)c2)n1
InChIInChI=1S/C25H27N5O3S/c1-2-4-18(5-3-1)28-25-29-21-7-6-19(13-23(21)34-25)33-20-8-9-26-22(12-20)17-14-27-30(15-17)16-24-31-10-11-32-24/h6-9,12-15,18,24H,1-5,10-11,16H2,(H,28,29)
InChIKeyATNUMLBOUDQWKY-UHFFFAOYSA-N
XLogP5.46
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The IUPAC name of N-cyclohexyl-6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine (CID 89325778) is N-cyclohexyl-6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-cyclohexyl-6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-cyclohexyl-6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine is c1cc(Oc2ccc3nc(NC4CCCCC4)sc3c2)cc(-c2cnn(CC3OCCO3)c2)n1.
What is the InChIKey of N-cyclohexyl-6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The InChIKey is ATNUMLBOUDQWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-2-4-18(5-3-1)28-25-29-21-7-6-19(13-23(21)34-25)33-20-8-9-26-22(12-20)17-14-27-30(15-17)16-24-31-10-11-32-24/h6-9,12-15,18,24H,1-5,10-11,16H2,(H,28,29).
What are the key properties of N-cyclohexyl-6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
N-cyclohexyl-6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine has a molecular weight of 477.59 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 89325778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).