[(3R)-3-hydroxypyrrolidin-1-yl]-[4-methyl-2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone

C25H26N2O4S — CID 71292968

IUPAC[(3R)-3-hydroxypyrrolidin-1-yl]-[4-methyl-2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone
SMILESCc1ccccc1C1CCc2cc(Oc3nc(C)c(C(=O)N4CC[C@@H](O)C4)s3)ccc2O1
InChIInChI=1S/C25H26N2O4S/c1-15-5-3-4-6-20(15)22-9-7-17-13-19(8-10-21(17)31-22)30-25-26-16(2)23(32-25)24(29)27-12-11-18(28)14-27/h3-6,8,10,13,18,22,28H,7,9,11-12,14H2,1-2H3/t18-,22?/m1/s1
InChIKeyYYDRNHUFUAYSJK-ZZWBGTBQSA-N
MW450.56 g/mol
LogP4.83
Rot. Bonds4

About [(3R)-3-hydroxypyrrolidin-1-yl]-[4-methyl-2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone

[(3R)-3-hydroxypyrrolidin-1-yl]-[4-methyl-2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone (PubChem CID 71292968) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is [(3R)-3-hydroxypyrrolidin-1-yl]-[4-methyl-2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-hydroxypyrrolidin-1-yl]-[4-methyl-2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone
PubChem CID71292968
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name[(3R)-3-hydroxypyrrolidin-1-yl]-[4-methyl-2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone
SMILESCc1ccccc1C1CCc2cc(Oc3nc(C)c(C(=O)N4CC[C@@H](O)C4)s3)ccc2O1
InChIInChI=1S/C25H26N2O4S/c1-15-5-3-4-6-20(15)22-9-7-17-13-19(8-10-21(17)31-22)30-25-26-16(2)23(32-25)24(29)27-12-11-18(28)14-27/h3-6,8,10,13,18,22,28H,7,9,11-12,14H2,1-2H3/t18-,22?/m1/s1
InChIKeyYYDRNHUFUAYSJK-ZZWBGTBQSA-N
XLogP4.83
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxypyrrolidin-1-yl]-[4-methyl-2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone?
The IUPAC name of [(3R)-3-hydroxypyrrolidin-1-yl]-[4-methyl-2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone (CID 71292968) is [(3R)-3-hydroxypyrrolidin-1-yl]-[4-methyl-2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [(3R)-3-hydroxypyrrolidin-1-yl]-[4-methyl-2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [(3R)-3-hydroxypyrrolidin-1-yl]-[4-methyl-2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone is Cc1ccccc1C1CCc2cc(Oc3nc(C)c(C(=O)N4CC[C@@H](O)C4)s3)ccc2O1.
What is the InChIKey of [(3R)-3-hydroxypyrrolidin-1-yl]-[4-methyl-2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone?
The InChIKey is YYDRNHUFUAYSJK-ZZWBGTBQSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-15-5-3-4-6-20(15)22-9-7-17-13-19(8-10-21(17)31-22)30-25-26-16(2)23(32-25)24(29)27-12-11-18(28)14-27/h3-6,8,10,13,18,22,28H,7,9,11-12,14H2,1-2H3/t18-,22?/m1/s1.
What are the key properties of [(3R)-3-hydroxypyrrolidin-1-yl]-[4-methyl-2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone?
[(3R)-3-hydroxypyrrolidin-1-yl]-[4-methyl-2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone has a molecular weight of 450.56 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-hydroxypyrrolidin-1-yl]-[4-methyl-2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 71292968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).