2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-(1-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide

C26H23N3O3S — CID 91754743

IUPAC2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-(1-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1)c1ccncc1
InChIInChI=1S/C26H23N3O3S/c1-17(18-11-13-27-14-12-18)29-25(30)24-16-28-26(33-24)31-21-8-10-23-20(15-21)7-9-22(32-23)19-5-3-2-4-6-19/h2-6,8,10-17,22H,7,9H2,1H3,(H,29,30)
InChIKeyKZBVEHVPUXEIQG-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.89
Rot. Bonds6

About 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-(1-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide

2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-(1-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide (PubChem CID 91754743) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-(1-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-(1-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide
PubChem CID91754743
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC Name2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-(1-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1)c1ccncc1
InChIInChI=1S/C26H23N3O3S/c1-17(18-11-13-27-14-12-18)29-25(30)24-16-28-26(33-24)31-21-8-10-23-20(15-21)7-9-22(32-23)19-5-3-2-4-6-19/h2-6,8,10-17,22H,7,9H2,1H3,(H,29,30)
InChIKeyKZBVEHVPUXEIQG-UHFFFAOYSA-N
XLogP5.89
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-(1-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-(1-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide (CID 91754743) is 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-(1-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-(1-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-(1-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide is CC(NC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1)c1ccncc1.
What is the InChIKey of 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-(1-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is KZBVEHVPUXEIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-17(18-11-13-27-14-12-18)29-25(30)24-16-28-26(33-24)31-21-8-10-23-20(15-21)7-9-22(32-23)19-5-3-2-4-6-19/h2-6,8,10-17,22H,7,9H2,1H3,(H,29,30).
What are the key properties of 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-(1-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide?
2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-(1-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 457.56 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-(1-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91754743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).