N-[4-[[3-(4-ethylcyclohexyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine

C26H27N3OS — CID 143998397

IUPACN-[4-[[3-(4-ethylcyclohexyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESCCC1CCC(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C26H27N3OS/c1-2-18-9-11-19(12-10-18)22-6-5-17-27-25(22)30-21-15-13-20(14-16-21)28-26-29-23-7-3-4-8-24(23)31-26/h3-8,13-19H,2,9-12H2,1H3,(H,28,29)
InChIKeyKUFHLQSAUKSUNN-UHFFFAOYSA-N
MW429.59 g/mol
LogP7.91
Rot. Bonds6

About N-[4-[[3-(4-ethylcyclohexyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine

N-[4-[[3-(4-ethylcyclohexyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (PubChem CID 143998397) has the molecular formula C26H27N3OS and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[4-[[3-(4-ethylcyclohexyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[[3-(4-ethylcyclohexyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
PubChem CID143998397
Molecular FormulaC26H27N3OS
Molecular Weight429.59 g/mol
Exact Mass429.19
IUPAC NameN-[4-[[3-(4-ethylcyclohexyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESCCC1CCC(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C26H27N3OS/c1-2-18-9-11-19(12-10-18)22-6-5-17-27-25(22)30-21-15-13-20(14-16-21)28-26-29-23-7-3-4-8-24(23)31-26/h3-8,13-19H,2,9-12H2,1H3,(H,28,29)
InChIKeyKUFHLQSAUKSUNN-UHFFFAOYSA-N
XLogP7.91
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(4-ethylcyclohexyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[[3-(4-ethylcyclohexyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (CID 143998397) is N-[4-[[3-(4-ethylcyclohexyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[[3-(4-ethylcyclohexyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[[3-(4-ethylcyclohexyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is CCC1CCC(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of N-[4-[[3-(4-ethylcyclohexyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The InChIKey is KUFHLQSAUKSUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3OS/c1-2-18-9-11-19(12-10-18)22-6-5-17-27-25(22)30-21-15-13-20(14-16-21)28-26-29-23-7-3-4-8-24(23)31-26/h3-8,13-19H,2,9-12H2,1H3,(H,28,29).
What are the key properties of N-[4-[[3-(4-ethylcyclohexyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
N-[4-[[3-(4-ethylcyclohexyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine has a molecular weight of 429.59 g/mol, XLogP of 7.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(4-ethylcyclohexyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 143998397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).