5-[2-[4-(cyclohexylmethoxy)-3-methylanilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile

C23H24N4OS — CID 143328731

IUPAC5-[2-[4-(cyclohexylmethoxy)-3-methylanilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile
SMILESCc1cc(Nc2nc(-c3ccc(C#N)nc3)cs2)ccc1OCC1CCCCC1
InChIInChI=1S/C23H24N4OS/c1-16-11-19(9-10-22(16)28-14-17-5-3-2-4-6-17)26-23-27-21(15-29-23)18-7-8-20(12-24)25-13-18/h7-11,13,15,17H,2-6,14H2,1H3,(H,26,27)
InChIKeyNVTGKNNQZQPODS-UHFFFAOYSA-N
MW404.54 g/mol
LogP6.09
Rot. Bonds6

About 5-[2-[4-(cyclohexylmethoxy)-3-methylanilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile

5-[2-[4-(cyclohexylmethoxy)-3-methylanilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile (PubChem CID 143328731) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is 5-[2-[4-(cyclohexylmethoxy)-3-methylanilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[2-[4-(cyclohexylmethoxy)-3-methylanilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile
PubChem CID143328731
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name5-[2-[4-(cyclohexylmethoxy)-3-methylanilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile
SMILESCc1cc(Nc2nc(-c3ccc(C#N)nc3)cs2)ccc1OCC1CCCCC1
InChIInChI=1S/C23H24N4OS/c1-16-11-19(9-10-22(16)28-14-17-5-3-2-4-6-17)26-23-27-21(15-29-23)18-7-8-20(12-24)25-13-18/h7-11,13,15,17H,2-6,14H2,1H3,(H,26,27)
InChIKeyNVTGKNNQZQPODS-UHFFFAOYSA-N
XLogP6.09
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(cyclohexylmethoxy)-3-methylanilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[2-[4-(cyclohexylmethoxy)-3-methylanilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile (CID 143328731) is 5-[2-[4-(cyclohexylmethoxy)-3-methylanilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[2-[4-(cyclohexylmethoxy)-3-methylanilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[2-[4-(cyclohexylmethoxy)-3-methylanilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile is Cc1cc(Nc2nc(-c3ccc(C#N)nc3)cs2)ccc1OCC1CCCCC1.
What is the InChIKey of 5-[2-[4-(cyclohexylmethoxy)-3-methylanilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile?
The InChIKey is NVTGKNNQZQPODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-16-11-19(9-10-22(16)28-14-17-5-3-2-4-6-17)26-23-27-21(15-29-23)18-7-8-20(12-24)25-13-18/h7-11,13,15,17H,2-6,14H2,1H3,(H,26,27).
What are the key properties of 5-[2-[4-(cyclohexylmethoxy)-3-methylanilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile?
5-[2-[4-(cyclohexylmethoxy)-3-methylanilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile has a molecular weight of 404.54 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(cyclohexylmethoxy)-3-methylanilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 143328731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).