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

C29H30N4O3S — CID 71293096

IUPAC1-(2-morpholin-4-yl-4-pyridinyl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine
SMILESc1ccc(C2CCc3cc(Oc4ncc(CNCc5ccnc(N6CCOCC6)c5)s4)ccc3O2)cc1
InChIInChI=1S/C29H30N4O3S/c1-2-4-22(5-3-1)26-8-6-23-17-24(7-9-27(23)36-26)35-29-32-20-25(37-29)19-30-18-21-10-11-31-28(16-21)33-12-14-34-15-13-33/h1-5,7,9-11,16-17,20,26,30H,6,8,12-15,18-19H2
InChIKeyNCTUCHODDIOXLS-UHFFFAOYSA-N
MW514.65 g/mol
LogP5.52
Rot. Bonds8

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

1-(2-morpholin-4-yl-4-pyridinyl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine (PubChem CID 71293096) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is 1-(2-morpholin-4-yl-4-pyridinyl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(2-morpholin-4-yl-4-pyridinyl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine
PubChem CID71293096
Molecular FormulaC29H30N4O3S
Molecular Weight514.65 g/mol
Exact Mass514.20
IUPAC Name1-(2-morpholin-4-yl-4-pyridinyl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine
SMILESc1ccc(C2CCc3cc(Oc4ncc(CNCc5ccnc(N6CCOCC6)c5)s4)ccc3O2)cc1
InChIInChI=1S/C29H30N4O3S/c1-2-4-22(5-3-1)26-8-6-23-17-24(7-9-27(23)36-26)35-29-32-20-25(37-29)19-30-18-21-10-11-31-28(16-21)33-12-14-34-15-13-33/h1-5,7,9-11,16-17,20,26,30H,6,8,12-15,18-19H2
InChIKeyNCTUCHODDIOXLS-UHFFFAOYSA-N
XLogP5.52
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-yl-4-pyridinyl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine?
The IUPAC name of 1-(2-morpholin-4-yl-4-pyridinyl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine (CID 71293096) is 1-(2-morpholin-4-yl-4-pyridinyl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine.
What is the SMILES notation for 1-(2-morpholin-4-yl-4-pyridinyl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine?
The canonical SMILES for 1-(2-morpholin-4-yl-4-pyridinyl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine is c1ccc(C2CCc3cc(Oc4ncc(CNCc5ccnc(N6CCOCC6)c5)s4)ccc3O2)cc1.
What is the InChIKey of 1-(2-morpholin-4-yl-4-pyridinyl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine?
The InChIKey is NCTUCHODDIOXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-2-4-22(5-3-1)26-8-6-23-17-24(7-9-27(23)36-26)35-29-32-20-25(37-29)19-30-18-21-10-11-31-28(16-21)33-12-14-34-15-13-33/h1-5,7,9-11,16-17,20,26,30H,6,8,12-15,18-19H2.
What are the key properties of 1-(2-morpholin-4-yl-4-pyridinyl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine?
1-(2-morpholin-4-yl-4-pyridinyl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine has a molecular weight of 514.65 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-yl-4-pyridinyl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine is sourced from PubChem (CID 71293096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).