N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]benzamide

C26H21N5O2S — CID 46861528

IUPACN-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]benzamide
SMILESO=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C26H21N5O2S/c32-25(17-31-24-9-5-4-8-23(24)28-29-31)30(16-19-14-15-34-18-19)22-12-10-21(11-13-22)27-26(33)20-6-2-1-3-7-20/h1-15,18H,16-17H2,(H,27,33)
InChIKeyWHSQOXMSNUWORU-UHFFFAOYSA-N
MW467.55 g/mol
LogP4.98
Rot. Bonds7

About N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]benzamide

N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]benzamide (PubChem CID 46861528) has the molecular formula C26H21N5O2S and a molecular weight of 467.55 g/mol. Its IUPAC name is N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]benzamide
PubChem CID46861528
Molecular FormulaC26H21N5O2S
Molecular Weight467.55 g/mol
Exact Mass467.14
IUPAC NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]benzamide
SMILESO=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C26H21N5O2S/c32-25(17-31-24-9-5-4-8-23(24)28-29-31)30(16-19-14-15-34-18-19)22-12-10-21(11-13-22)27-26(33)20-6-2-1-3-7-20/h1-15,18H,16-17H2,(H,27,33)
InChIKeyWHSQOXMSNUWORU-UHFFFAOYSA-N
XLogP4.98
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]benzamide?
The IUPAC name of N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]benzamide (CID 46861528) is N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]benzamide.
What is the SMILES notation for N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]benzamide?
The canonical SMILES for N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]benzamide is O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)c1ccccc1.
What is the InChIKey of N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]benzamide?
The InChIKey is WHSQOXMSNUWORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2S/c32-25(17-31-24-9-5-4-8-23(24)28-29-31)30(16-19-14-15-34-18-19)22-12-10-21(11-13-22)27-26(33)20-6-2-1-3-7-20/h1-15,18H,16-17H2,(H,27,33).
What are the key properties of N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]benzamide?
N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]benzamide has a molecular weight of 467.55 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]benzamide is sourced from PubChem (CID 46861528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).