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

C25H21N3O3S — CID 71293053

IUPACN-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1)c1cccnc1
InChIInChI=1S/C25H21N3O3S/c29-24(19-7-4-12-26-14-19)27-15-21-16-28-25(32-21)30-20-9-11-23-18(13-20)8-10-22(31-23)17-5-2-1-3-6-17/h1-7,9,11-14,16,22H,8,10,15H2,(H,27,29)
InChIKeyVKVQGJIUQVVALM-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.33
Rot. Bonds6

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

N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]pyridine-3-carboxamide (PubChem CID 71293053) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]pyridine-3-carboxamide
PubChem CID71293053
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC NameN-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1)c1cccnc1
InChIInChI=1S/C25H21N3O3S/c29-24(19-7-4-12-26-14-19)27-15-21-16-28-25(32-21)30-20-9-11-23-18(13-20)8-10-22(31-23)17-5-2-1-3-6-17/h1-7,9,11-14,16,22H,8,10,15H2,(H,27,29)
InChIKeyVKVQGJIUQVVALM-UHFFFAOYSA-N
XLogP5.33
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.33
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]pyridine-3-carboxamide?
The IUPAC name of N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]pyridine-3-carboxamide (CID 71293053) is N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]pyridine-3-carboxamide is O=C(NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1)c1cccnc1.
What is the InChIKey of N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]pyridine-3-carboxamide?
The InChIKey is VKVQGJIUQVVALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c29-24(19-7-4-12-26-14-19)27-15-21-16-28-25(32-21)30-20-9-11-23-18(13-20)8-10-22(31-23)17-5-2-1-3-6-17/h1-7,9,11-14,16,22H,8,10,15H2,(H,27,29).
What are the key properties of N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]pyridine-3-carboxamide?
N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]pyridine-3-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 5.33, 6 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]pyridine-3-carboxamide is sourced from PubChem (CID 71293053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).