2-methyl-N-[4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexyl]-1,3-thiazole-4-carboxamide

C26H28N2O3S — CID 122658401

IUPAC2-methyl-N-[4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexyl]-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NC2CCC(Oc3ccc4c(c3)CCC(c3ccccc3)O4)CC2)cs1
InChIInChI=1S/C26H28N2O3S/c1-17-27-23(16-32-17)26(29)28-20-8-10-21(11-9-20)30-22-12-14-25-19(15-22)7-13-24(31-25)18-5-3-2-4-6-18/h2-6,12,14-16,20-21,24H,7-11,13H2,1H3,(H,28,29)
InChIKeyAYBXSXQXVHRRAF-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.64
Rot. Bonds5

About 2-methyl-N-[4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexyl]-1,3-thiazole-4-carboxamide

2-methyl-N-[4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexyl]-1,3-thiazole-4-carboxamide (PubChem CID 122658401) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-methyl-N-[4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexyl]-1,3-thiazole-4-carboxamide
PubChem CID122658401
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name2-methyl-N-[4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexyl]-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NC2CCC(Oc3ccc4c(c3)CCC(c3ccccc3)O4)CC2)cs1
InChIInChI=1S/C26H28N2O3S/c1-17-27-23(16-32-17)26(29)28-20-8-10-21(11-9-20)30-22-12-14-25-19(15-22)7-13-24(31-25)18-5-3-2-4-6-18/h2-6,12,14-16,20-21,24H,7-11,13H2,1H3,(H,28,29)
InChIKeyAYBXSXQXVHRRAF-UHFFFAOYSA-N
XLogP5.64
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-methyl-N-[4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexyl]-1,3-thiazole-4-carboxamide (CID 122658401) is 2-methyl-N-[4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-methyl-N-[4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-methyl-N-[4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexyl]-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)NC2CCC(Oc3ccc4c(c3)CCC(c3ccccc3)O4)CC2)cs1.
What is the InChIKey of 2-methyl-N-[4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexyl]-1,3-thiazole-4-carboxamide?
The InChIKey is AYBXSXQXVHRRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-17-27-23(16-32-17)26(29)28-20-8-10-21(11-9-20)30-22-12-14-25-19(15-22)7-13-24(31-25)18-5-3-2-4-6-18/h2-6,12,14-16,20-21,24H,7-11,13H2,1H3,(H,28,29).
What are the key properties of 2-methyl-N-[4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexyl]-1,3-thiazole-4-carboxamide?
2-methyl-N-[4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexyl]-1,3-thiazole-4-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 122658401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).