(5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5-(hydroxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazolidine-2,4-dione

C20H21N5O5 — CID 53375054

IUPAC(5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5-(hydroxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazolidine-2,4-dione
SMILESCc1noc(C)c1Cn1cc(N2C(=O)[C@H](CO)N(Cc3cccc(O)c3)C2=O)cn1
InChIInChI=1S/C20H21N5O5/c1-12-17(13(2)30-22-12)10-23-9-15(7-21-23)25-19(28)18(11-26)24(20(25)29)8-14-4-3-5-16(27)6-14/h3-7,9,18,26-27H,8,10-11H2,1-2H3/t18-/m0/s1
InChIKeyLOMXJDLSUHKMLM-SFHVURJKSA-N
MW411.42 g/mol
LogP1.57
Rot. Bonds6

About (5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5-(hydroxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazolidine-2,4-dione

(5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5-(hydroxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazolidine-2,4-dione (PubChem CID 53375054) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is (5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5-(hydroxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5-(hydroxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazolidine-2,4-dione
PubChem CID53375054
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC Name(5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5-(hydroxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazolidine-2,4-dione
SMILESCc1noc(C)c1Cn1cc(N2C(=O)[C@H](CO)N(Cc3cccc(O)c3)C2=O)cn1
InChIInChI=1S/C20H21N5O5/c1-12-17(13(2)30-22-12)10-23-9-15(7-21-23)25-19(28)18(11-26)24(20(25)29)8-14-4-3-5-16(27)6-14/h3-7,9,18,26-27H,8,10-11H2,1-2H3/t18-/m0/s1
InChIKeyLOMXJDLSUHKMLM-SFHVURJKSA-N
XLogP1.57
TPSA124.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5-(hydroxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5-(hydroxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazolidine-2,4-dione (CID 53375054) is (5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5-(hydroxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5-(hydroxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5-(hydroxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazolidine-2,4-dione is Cc1noc(C)c1Cn1cc(N2C(=O)[C@H](CO)N(Cc3cccc(O)c3)C2=O)cn1.
What is the InChIKey of (5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5-(hydroxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is LOMXJDLSUHKMLM-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N5O5/c1-12-17(13(2)30-22-12)10-23-9-15(7-21-23)25-19(28)18(11-26)24(20(25)29)8-14-4-3-5-16(27)6-14/h3-7,9,18,26-27H,8,10-11H2,1-2H3/t18-/m0/s1.
What are the key properties of (5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5-(hydroxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazolidine-2,4-dione?
(5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5-(hydroxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 411.42 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5-(hydroxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 53375054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).