(5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-deuterio-1,3-thiazolidine-2,4-dione

C27H26N4O4S — CID 76900181

IUPAC(5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-deuterio-1,3-thiazolidine-2,4-dione
SMILES[2H][C@]1(Cc2ccc(OCc3nc4ccc(Oc5cc(C)c(N)c(C)c5)cc4n3C)cc2)SC(=O)NC1=O
InChIInChI=1S/C27H26N4O4S/c1-15-10-20(11-16(2)25(15)28)35-19-8-9-21-22(13-19)31(3)24(29-21)14-34-18-6-4-17(5-7-18)12-23-26(32)30-27(33)36-23/h4-11,13,23H,12,14,28H2,1-3H3,(H,30,32,33)/t23-/m1/s1/i23D
InChIKeyJCYNMRJCUYVDBC-ONSOOCHESA-N
MW503.60 g/mol
LogP5.04
Rot. Bonds7

About (5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-deuterio-1,3-thiazolidine-2,4-dione

(5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-deuterio-1,3-thiazolidine-2,4-dione (PubChem CID 76900181) has the molecular formula C27H26N4O4S and a molecular weight of 503.60 g/mol. Its IUPAC name is (5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-deuterio-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-deuterio-1,3-thiazolidine-2,4-dione
PubChem CID76900181
Molecular FormulaC27H26N4O4S
Molecular Weight503.60 g/mol
Exact Mass503.17
IUPAC Name(5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-deuterio-1,3-thiazolidine-2,4-dione
SMILES[2H][C@]1(Cc2ccc(OCc3nc4ccc(Oc5cc(C)c(N)c(C)c5)cc4n3C)cc2)SC(=O)NC1=O
InChIInChI=1S/C27H26N4O4S/c1-15-10-20(11-16(2)25(15)28)35-19-8-9-21-22(13-19)31(3)24(29-21)14-34-18-6-4-17(5-7-18)12-23-26(32)30-27(33)36-23/h4-11,13,23H,12,14,28H2,1-3H3,(H,30,32,33)/t23-/m1/s1/i23D
InChIKeyJCYNMRJCUYVDBC-ONSOOCHESA-N
XLogP5.04
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-deuterio-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-deuterio-1,3-thiazolidine-2,4-dione (CID 76900181) is (5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-deuterio-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-deuterio-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-deuterio-1,3-thiazolidine-2,4-dione is [2H][C@]1(Cc2ccc(OCc3nc4ccc(Oc5cc(C)c(N)c(C)c5)cc4n3C)cc2)SC(=O)NC1=O.
What is the InChIKey of (5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-deuterio-1,3-thiazolidine-2,4-dione?
The InChIKey is JCYNMRJCUYVDBC-ONSOOCHESA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-15-10-20(11-16(2)25(15)28)35-19-8-9-21-22(13-19)31(3)24(29-21)14-34-18-6-4-17(5-7-18)12-23-26(32)30-27(33)36-23/h4-11,13,23H,12,14,28H2,1-3H3,(H,30,32,33)/t23-/m1/s1/i23D.
What are the key properties of (5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-deuterio-1,3-thiazolidine-2,4-dione?
(5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-deuterio-1,3-thiazolidine-2,4-dione has a molecular weight of 503.60 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-deuterio-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 76900181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).