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

C25H27N3O3S — CID 71293086

IUPACN-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-2-pyrrolidin-1-ylacetamide
SMILESO=C(CN1CCCC1)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIInChI=1S/C25H27N3O3S/c29-24(17-28-12-4-5-13-28)26-15-21-16-27-25(32-21)30-20-9-11-23-19(14-20)8-10-22(31-23)18-6-2-1-3-7-18/h1-3,6-7,9,11,14,16,22H,4-5,8,10,12-13,15,17H2,(H,26,29)
InChIKeyJJMALNUNKLAYCQ-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.71
Rot. Bonds7

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

N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-2-pyrrolidin-1-ylacetamide (PubChem CID 71293086) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-2-pyrrolidin-1-ylacetamide
PubChem CID71293086
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC NameN-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-2-pyrrolidin-1-ylacetamide
SMILESO=C(CN1CCCC1)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIInChI=1S/C25H27N3O3S/c29-24(17-28-12-4-5-13-28)26-15-21-16-27-25(32-21)30-20-9-11-23-19(14-20)8-10-22(31-23)18-6-2-1-3-7-18/h1-3,6-7,9,11,14,16,22H,4-5,8,10,12-13,15,17H2,(H,26,29)
InChIKeyJJMALNUNKLAYCQ-UHFFFAOYSA-N
XLogP4.71
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.71
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]-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-2-pyrrolidin-1-ylacetamide (CID 71293086) is N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-2-pyrrolidin-1-ylacetamide is O=C(CN1CCCC1)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1.
What is the InChIKey of N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-2-pyrrolidin-1-ylacetamide?
The InChIKey is JJMALNUNKLAYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c29-24(17-28-12-4-5-13-28)26-15-21-16-27-25(32-21)30-20-9-11-23-19(14-20)8-10-22(31-23)18-6-2-1-3-7-18/h1-3,6-7,9,11,14,16,22H,4-5,8,10,12-13,15,17H2,(H,26,29).
What are the key properties of N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-2-pyrrolidin-1-ylacetamide?
N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 449.58 g/mol, XLogP of 4.71, 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]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 71293086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).