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

C25H24N4O3S — CID 91754740

IUPACN-[(2-ethylpyrazol-3-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide
SMILESCCn1nccc1CNC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIInChI=1S/C25H24N4O3S/c1-2-29-19(12-13-28-29)15-26-24(30)23-16-27-25(33-23)31-20-9-11-22-18(14-20)8-10-21(32-22)17-6-4-3-5-7-17/h3-7,9,11-14,16,21H,2,8,10,15H2,1H3,(H,26,30)
InChIKeyNBYMLKCMWNSWOA-UHFFFAOYSA-N
MW460.56 g/mol
LogP5.15
Rot. Bonds7

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

N-[(2-ethylpyrazol-3-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide (PubChem CID 91754740) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[(2-ethylpyrazol-3-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-ethylpyrazol-3-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide
PubChem CID91754740
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC NameN-[(2-ethylpyrazol-3-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide
SMILESCCn1nccc1CNC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIInChI=1S/C25H24N4O3S/c1-2-29-19(12-13-28-29)15-26-24(30)23-16-27-25(33-23)31-20-9-11-22-18(14-20)8-10-21(32-22)17-6-4-3-5-7-17/h3-7,9,11-14,16,21H,2,8,10,15H2,1H3,(H,26,30)
InChIKeyNBYMLKCMWNSWOA-UHFFFAOYSA-N
XLogP5.15
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethylpyrazol-3-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2-ethylpyrazol-3-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide (CID 91754740) is N-[(2-ethylpyrazol-3-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2-ethylpyrazol-3-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2-ethylpyrazol-3-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide is CCn1nccc1CNC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1.
What is the InChIKey of N-[(2-ethylpyrazol-3-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide?
The InChIKey is NBYMLKCMWNSWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-2-29-19(12-13-28-29)15-26-24(30)23-16-27-25(33-23)31-20-9-11-22-18(14-20)8-10-21(32-22)17-6-4-3-5-7-17/h3-7,9,11-14,16,21H,2,8,10,15H2,1H3,(H,26,30).
What are the key properties of N-[(2-ethylpyrazol-3-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide?
N-[(2-ethylpyrazol-3-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide has a molecular weight of 460.56 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethylpyrazol-3-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91754740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).