2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide

C30H26N4O2S — CID 3127178

IUPAC2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2n1Cc1ccccc1)NN=Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C30H26N4O2S/c35-29(33-31-19-25-14-9-15-26(18-25)36-21-24-12-5-2-6-13-24)22-37-30-32-27-16-7-8-17-28(27)34(30)20-23-10-3-1-4-11-23/h1-19H,20-22H2,(H,33,35)
InChIKeyGSJXMPYUIYPXAQ-UHFFFAOYSA-N
MW506.63 g/mol
LogP5.91
Rot. Bonds10

About 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide

2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 3127178) has the molecular formula C30H26N4O2S and a molecular weight of 506.63 g/mol. Its IUPAC name is 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
PubChem CID3127178
Molecular FormulaC30H26N4O2S
Molecular Weight506.63 g/mol
Exact Mass506.18
IUPAC Name2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2n1Cc1ccccc1)NN=Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C30H26N4O2S/c35-29(33-31-19-25-14-9-15-26(18-25)36-21-24-12-5-2-6-13-24)22-37-30-32-27-16-7-8-17-28(27)34(30)20-23-10-3-1-4-11-23/h1-19H,20-22H2,(H,33,35)
InChIKeyGSJXMPYUIYPXAQ-UHFFFAOYSA-N
XLogP5.91
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3362860
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 1414560
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-bromophenyl)methylideneamino]acetamide
CID 5344448
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136750584
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3351787
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135544865
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4507974
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 5450407
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135598997
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 1387583
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,4-dichlorophenyl)methylideneamino]acetamide
CID 3717247
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-fluorophenyl)methylideneamino]acetamide
CID 1417747

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide (CID 3127178) is 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide is O=C(CSc1nc2ccccc2n1Cc1ccccc1)NN=Cc1cccc(OCc2ccccc2)c1.
What is the InChIKey of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide?
The InChIKey is GSJXMPYUIYPXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O2S/c35-29(33-31-19-25-14-9-15-26(18-25)36-21-24-12-5-2-6-13-24)22-37-30-32-27-16-7-8-17-28(27)34(30)20-23-10-3-1-4-11-23/h1-19H,20-22H2,(H,33,35).
What are the key properties of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide?
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 506.63 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 3127178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).