N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine

C26H28N4O2S — CID 71292755

IUPACN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine
SMILESCCn1cc(CNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)c(C)n1
InChIInChI=1S/C26H28N4O2S/c1-3-30-17-21(18(2)29-30)14-27-15-23-16-28-26(33-23)31-22-10-12-25-20(13-22)9-11-24(32-25)19-7-5-4-6-8-19/h4-8,10,12-13,16-17,24,27H,3,9,11,14-15H2,1-2H3
InChIKeyVVNPLWNCNNGWKX-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.82
Rot. Bonds8

About N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine

N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine (PubChem CID 71292755) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine.

Molecular Properties

Compound NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine
PubChem CID71292755
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine
SMILESCCn1cc(CNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)c(C)n1
InChIInChI=1S/C26H28N4O2S/c1-3-30-17-21(18(2)29-30)14-27-15-23-16-28-26(33-23)31-22-10-12-25-20(13-22)9-11-24(32-25)19-7-5-4-6-8-19/h4-8,10,12-13,16-17,24,27H,3,9,11,14-15H2,1-2H3
InChIKeyVVNPLWNCNNGWKX-UHFFFAOYSA-N
XLogP5.82
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine?
The IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine (CID 71292755) is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine.
What is the SMILES notation for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine?
The canonical SMILES for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine is CCn1cc(CNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)c(C)n1.
What is the InChIKey of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine?
The InChIKey is VVNPLWNCNNGWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-3-30-17-21(18(2)29-30)14-27-15-23-16-28-26(33-23)31-22-10-12-25-20(13-22)9-11-24(32-25)19-7-5-4-6-8-19/h4-8,10,12-13,16-17,24,27H,3,9,11,14-15H2,1-2H3.
What are the key properties of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine?
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine has a molecular weight of 460.60 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine is sourced from PubChem (CID 71292755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).