2-(benzotriazol-1-yl)-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide

C25H20N4OS — CID 56973489

IUPAC2-(benzotriazol-1-yl)-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide
SMILESO=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H20N4OS/c30-25(17-29-24-9-5-4-8-23(24)26-27-29)28(16-19-14-15-31-18-19)22-12-10-21(11-13-22)20-6-2-1-3-7-20/h1-15,18H,16-17H2
InChIKeyBRLBTOJQLXGOHO-UHFFFAOYSA-N
MW424.53 g/mol
LogP5.39
Rot. Bonds6

About 2-(benzotriazol-1-yl)-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide

2-(benzotriazol-1-yl)-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide (PubChem CID 56973489) has the molecular formula C25H20N4OS and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide
PubChem CID56973489
Molecular FormulaC25H20N4OS
Molecular Weight424.53 g/mol
Exact Mass424.14
IUPAC Name2-(benzotriazol-1-yl)-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide
SMILESO=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H20N4OS/c30-25(17-29-24-9-5-4-8-23(24)26-27-29)28(16-19-14-15-31-18-19)22-12-10-21(11-13-22)20-6-2-1-3-7-20/h1-15,18H,16-17H2
InChIKeyBRLBTOJQLXGOHO-UHFFFAOYSA-N
XLogP5.39
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide (CID 56973489) is 2-(benzotriazol-1-yl)-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide is O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide?
The InChIKey is BRLBTOJQLXGOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4OS/c30-25(17-29-24-9-5-4-8-23(24)26-27-29)28(16-19-14-15-31-18-19)22-12-10-21(11-13-22)20-6-2-1-3-7-20/h1-15,18H,16-17H2.
What are the key properties of 2-(benzotriazol-1-yl)-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide?
2-(benzotriazol-1-yl)-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide has a molecular weight of 424.53 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide is sourced from PubChem (CID 56973489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).