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

C25H27N3O4S — CID 71292736

IUPAC2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]acetamide
SMILESO=C(CN1CC[C@@H](O)C1)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIInChI=1S/C25H27N3O4S/c29-19-10-11-28(15-19)16-24(30)26-13-21-14-27-25(33-21)31-20-7-9-23-18(12-20)6-8-22(32-23)17-4-2-1-3-5-17/h1-5,7,9,12,14,19,22,29H,6,8,10-11,13,15-16H2,(H,26,30)/t19-,22?/m1/s1
InChIKeyUPALJIAPQUNCHR-LCQOSCCDSA-N
MW465.58 g/mol
LogP3.68
Rot. Bonds7

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

2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]acetamide (PubChem CID 71292736) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]acetamide
PubChem CID71292736
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]acetamide
SMILESO=C(CN1CC[C@@H](O)C1)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIInChI=1S/C25H27N3O4S/c29-19-10-11-28(15-19)16-24(30)26-13-21-14-27-25(33-21)31-20-7-9-23-18(12-20)6-8-22(32-23)17-4-2-1-3-5-17/h1-5,7,9,12,14,19,22,29H,6,8,10-11,13,15-16H2,(H,26,30)/t19-,22?/m1/s1
InChIKeyUPALJIAPQUNCHR-LCQOSCCDSA-N
XLogP3.68
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]acetamide?
The IUPAC name of 2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]acetamide (CID 71292736) is 2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]acetamide.
What is the SMILES notation for 2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]acetamide?
The canonical SMILES for 2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]acetamide is O=C(CN1CC[C@@H](O)C1)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1.
What is the InChIKey of 2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]acetamide?
The InChIKey is UPALJIAPQUNCHR-LCQOSCCDSA-N. The full InChI is InChI=1S/C25H27N3O4S/c29-19-10-11-28(15-19)16-24(30)26-13-21-14-27-25(33-21)31-20-7-9-23-18(12-20)6-8-22(32-23)17-4-2-1-3-5-17/h1-5,7,9,12,14,19,22,29H,6,8,10-11,13,15-16H2,(H,26,30)/t19-,22?/m1/s1.
What are the key properties of 2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]acetamide?
2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]acetamide has a molecular weight of 465.58 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]acetamide is sourced from PubChem (CID 71292736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).