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

C25H23N3O2S — CID 71292961

IUPACN-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1-pyridin-4-ylmethanamine
SMILESc1ccc(C2CCc3cc(Oc4ncc(CNCc5ccncc5)s4)ccc3O2)cc1
InChIInChI=1S/C25H23N3O2S/c1-2-4-19(5-3-1)23-8-6-20-14-21(7-9-24(20)30-23)29-25-28-17-22(31-25)16-27-15-18-10-12-26-13-11-18/h1-5,7,9-14,17,23,27H,6,8,15-16H2
InChIKeyHYQZOWKBOUKHIQ-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.69
Rot. Bonds7

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

N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1-pyridin-4-ylmethanamine (PubChem CID 71292961) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1-pyridin-4-ylmethanamine.

Molecular Properties

Compound NameN-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1-pyridin-4-ylmethanamine
PubChem CID71292961
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC NameN-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1-pyridin-4-ylmethanamine
SMILESc1ccc(C2CCc3cc(Oc4ncc(CNCc5ccncc5)s4)ccc3O2)cc1
InChIInChI=1S/C25H23N3O2S/c1-2-4-19(5-3-1)23-8-6-20-14-21(7-9-24(20)30-23)29-25-28-17-22(31-25)16-27-15-18-10-12-26-13-11-18/h1-5,7,9-14,17,23,27H,6,8,15-16H2
InChIKeyHYQZOWKBOUKHIQ-UHFFFAOYSA-N
XLogP5.69
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1-pyridin-4-ylmethanamine?
The IUPAC name of N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1-pyridin-4-ylmethanamine (CID 71292961) is N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1-pyridin-4-ylmethanamine.
What is the SMILES notation for N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1-pyridin-4-ylmethanamine?
The canonical SMILES for N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1-pyridin-4-ylmethanamine is c1ccc(C2CCc3cc(Oc4ncc(CNCc5ccncc5)s4)ccc3O2)cc1.
What is the InChIKey of N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1-pyridin-4-ylmethanamine?
The InChIKey is HYQZOWKBOUKHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-2-4-19(5-3-1)23-8-6-20-14-21(7-9-24(20)30-23)29-25-28-17-22(31-25)16-27-15-18-10-12-26-13-11-18/h1-5,7,9-14,17,23,27H,6,8,15-16H2.
What are the key properties of N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1-pyridin-4-ylmethanamine?
N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1-pyridin-4-ylmethanamine has a molecular weight of 429.55 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1-pyridin-4-ylmethanamine is sourced from PubChem (CID 71292961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).