(3R)-3-[2-[(2R)-1-(4-chlorophenyl)propan-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiolane 1,1-dioxide

C25H26ClN3O3S — CID 122642129

IUPAC(3R)-3-[2-[(2R)-1-(4-chlorophenyl)propan-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiolane 1,1-dioxide
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@H](C)Cc1ccc(Cl)cc1)n2[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C25H26ClN3O3S/c1-15(12-18-4-7-20(26)8-5-18)25-27-22-13-19(24-16(2)28-32-17(24)3)6-9-23(22)29(25)21-10-11-33(30,31)14-21/h4-9,13,15,21H,10-12,14H2,1-3H3/t15-,21-/m1/s1
InChIKeyXSTMVQCDNYDUTB-QVKFZJNVSA-N
MW484.02 g/mol
LogP5.67
Rot. Bonds5

About (3R)-3-[2-[(2R)-1-(4-chlorophenyl)propan-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiolane 1,1-dioxide

(3R)-3-[2-[(2R)-1-(4-chlorophenyl)propan-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiolane 1,1-dioxide (PubChem CID 122642129) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is (3R)-3-[2-[(2R)-1-(4-chlorophenyl)propan-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[2-[(2R)-1-(4-chlorophenyl)propan-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiolane 1,1-dioxide
PubChem CID122642129
Molecular FormulaC25H26ClN3O3S
Molecular Weight484.02 g/mol
Exact Mass483.14
IUPAC Name(3R)-3-[2-[(2R)-1-(4-chlorophenyl)propan-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiolane 1,1-dioxide
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@H](C)Cc1ccc(Cl)cc1)n2[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C25H26ClN3O3S/c1-15(12-18-4-7-20(26)8-5-18)25-27-22-13-19(24-16(2)28-32-17(24)3)6-9-23(22)29(25)21-10-11-33(30,31)14-21/h4-9,13,15,21H,10-12,14H2,1-3H3/t15-,21-/m1/s1
InChIKeyXSTMVQCDNYDUTB-QVKFZJNVSA-N
XLogP5.67
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[(2R)-1-(4-chlorophenyl)propan-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3R)-3-[2-[(2R)-1-(4-chlorophenyl)propan-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiolane 1,1-dioxide (CID 122642129) is (3R)-3-[2-[(2R)-1-(4-chlorophenyl)propan-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[2-[(2R)-1-(4-chlorophenyl)propan-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3R)-3-[2-[(2R)-1-(4-chlorophenyl)propan-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiolane 1,1-dioxide is Cc1noc(C)c1-c1ccc2c(c1)nc([C@H](C)Cc1ccc(Cl)cc1)n2[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-3-[2-[(2R)-1-(4-chlorophenyl)propan-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is XSTMVQCDNYDUTB-QVKFZJNVSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-15(12-18-4-7-20(26)8-5-18)25-27-22-13-19(24-16(2)28-32-17(24)3)6-9-23(22)29(25)21-10-11-33(30,31)14-21/h4-9,13,15,21H,10-12,14H2,1-3H3/t15-,21-/m1/s1.
What are the key properties of (3R)-3-[2-[(2R)-1-(4-chlorophenyl)propan-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiolane 1,1-dioxide?
(3R)-3-[2-[(2R)-1-(4-chlorophenyl)propan-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 484.02 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[(2R)-1-(4-chlorophenyl)propan-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 122642129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).