N-[(1R)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]acetamide

C18H16Cl3N3OS — CID 1345726

IUPACN-[(1R)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]acetamide
SMILESCC(=O)N[C@H](n1c(SCc2ccccc2)nc2ccccc21)C(Cl)(Cl)Cl
InChIInChI=1S/C18H16Cl3N3OS/c1-12(25)22-16(18(19,20)21)24-15-10-6-5-9-14(15)23-17(24)26-11-13-7-3-2-4-8-13/h2-10,16H,11H2,1H3,(H,22,25)/t16-/m1/s1
InChIKeyVLYBLDBTQGGTFN-MRXNPFEDSA-N
MW428.77 g/mol
LogP5.33
Rot. Bonds5

About N-[(1R)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]acetamide

N-[(1R)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]acetamide (PubChem CID 1345726) has the molecular formula C18H16Cl3N3OS and a molecular weight of 428.77 g/mol. Its IUPAC name is N-[(1R)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]acetamide
PubChem CID1345726
Molecular FormulaC18H16Cl3N3OS
Molecular Weight428.77 g/mol
Exact Mass427.01
IUPAC NameN-[(1R)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]acetamide
SMILESCC(=O)N[C@H](n1c(SCc2ccccc2)nc2ccccc21)C(Cl)(Cl)Cl
InChIInChI=1S/C18H16Cl3N3OS/c1-12(25)22-16(18(19,20)21)24-15-10-6-5-9-14(15)23-17(24)26-11-13-7-3-2-4-8-13/h2-10,16H,11H2,1H3,(H,22,25)/t16-/m1/s1
InChIKeyVLYBLDBTQGGTFN-MRXNPFEDSA-N
XLogP5.33
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.77
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]acetamide?
The IUPAC name of N-[(1R)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]acetamide (CID 1345726) is N-[(1R)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]acetamide.
What is the SMILES notation for N-[(1R)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]acetamide?
The canonical SMILES for N-[(1R)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]acetamide is CC(=O)N[C@H](n1c(SCc2ccccc2)nc2ccccc21)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1R)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]acetamide?
The InChIKey is VLYBLDBTQGGTFN-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16Cl3N3OS/c1-12(25)22-16(18(19,20)21)24-15-10-6-5-9-14(15)23-17(24)26-11-13-7-3-2-4-8-13/h2-10,16H,11H2,1H3,(H,22,25)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]acetamide?
N-[(1R)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]acetamide has a molecular weight of 428.77 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]acetamide is sourced from PubChem (CID 1345726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).