4-[3-[[2-amino-5-(2-cyclohexyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol

C26H29N3O2S — CID 159453535

IUPAC4-[3-[[2-amino-5-(2-cyclohexyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1cccc(COc2cc(-c3cnc(C4CCCCC4)s3)cnc2N)c1
InChIInChI=1S/C26H29N3O2S/c1-26(2,30)12-11-18-7-6-8-19(13-18)17-31-22-14-21(15-28-24(22)27)23-16-29-25(32-23)20-9-4-3-5-10-20/h6-8,13-16,20,30H,3-5,9-10,17H2,1-2H3,(H2,27,28)
InChIKeyPRLOPYWKAJIHDS-UHFFFAOYSA-N
MW447.60 g/mol
LogP5.54
Rot. Bonds5

About 4-[3-[[2-amino-5-(2-cyclohexyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol

4-[3-[[2-amino-5-(2-cyclohexyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 159453535) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is 4-[3-[[2-amino-5-(2-cyclohexyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-[[2-amino-5-(2-cyclohexyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
PubChem CID159453535
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC Name4-[3-[[2-amino-5-(2-cyclohexyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1cccc(COc2cc(-c3cnc(C4CCCCC4)s3)cnc2N)c1
InChIInChI=1S/C26H29N3O2S/c1-26(2,30)12-11-18-7-6-8-19(13-18)17-31-22-14-21(15-28-24(22)27)23-16-29-25(32-23)20-9-4-3-5-10-20/h6-8,13-16,20,30H,3-5,9-10,17H2,1-2H3,(H2,27,28)
InChIKeyPRLOPYWKAJIHDS-UHFFFAOYSA-N
XLogP5.54
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-amino-5-(2-cyclohexyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[3-[[2-amino-5-(2-cyclohexyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol (CID 159453535) is 4-[3-[[2-amino-5-(2-cyclohexyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-[[2-amino-5-(2-cyclohexyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-[[2-amino-5-(2-cyclohexyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1cccc(COc2cc(-c3cnc(C4CCCCC4)s3)cnc2N)c1.
What is the InChIKey of 4-[3-[[2-amino-5-(2-cyclohexyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is PRLOPYWKAJIHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-26(2,30)12-11-18-7-6-8-19(13-18)17-31-22-14-21(15-28-24(22)27)23-16-29-25(32-23)20-9-4-3-5-10-20/h6-8,13-16,20,30H,3-5,9-10,17H2,1-2H3,(H2,27,28).
What are the key properties of 4-[3-[[2-amino-5-(2-cyclohexyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
4-[3-[[2-amino-5-(2-cyclohexyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 447.60 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-amino-5-(2-cyclohexyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 159453535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).