2-(benzotriazol-1-yl)-N-[4-(2-methoxy-3-pyridinyl)phenyl]-N-(thiophen-3-ylmethyl)acetamide

C25H21N5O2S — CID 56973497

IUPAC2-(benzotriazol-1-yl)-N-[4-(2-methoxy-3-pyridinyl)phenyl]-N-(thiophen-3-ylmethyl)acetamide
SMILESCOc1ncccc1-c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C25H21N5O2S/c1-32-25-21(5-4-13-26-25)19-8-10-20(11-9-19)29(15-18-12-14-33-17-18)24(31)16-30-23-7-3-2-6-22(23)27-28-30/h2-14,17H,15-16H2,1H3
InChIKeyNGIZLVDUIAGJQR-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.80
Rot. Bonds7

About 2-(benzotriazol-1-yl)-N-[4-(2-methoxy-3-pyridinyl)phenyl]-N-(thiophen-3-ylmethyl)acetamide

2-(benzotriazol-1-yl)-N-[4-(2-methoxy-3-pyridinyl)phenyl]-N-(thiophen-3-ylmethyl)acetamide (PubChem CID 56973497) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[4-(2-methoxy-3-pyridinyl)phenyl]-N-(thiophen-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[4-(2-methoxy-3-pyridinyl)phenyl]-N-(thiophen-3-ylmethyl)acetamide
PubChem CID56973497
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC Name2-(benzotriazol-1-yl)-N-[4-(2-methoxy-3-pyridinyl)phenyl]-N-(thiophen-3-ylmethyl)acetamide
SMILESCOc1ncccc1-c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C25H21N5O2S/c1-32-25-21(5-4-13-26-25)19-8-10-20(11-9-19)29(15-18-12-14-33-17-18)24(31)16-30-23-7-3-2-6-22(23)27-28-30/h2-14,17H,15-16H2,1H3
InChIKeyNGIZLVDUIAGJQR-UHFFFAOYSA-N
XLogP4.80
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[4-(2-methoxy-3-pyridinyl)phenyl]-N-(thiophen-3-ylmethyl)acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[4-(2-methoxy-3-pyridinyl)phenyl]-N-(thiophen-3-ylmethyl)acetamide (CID 56973497) is 2-(benzotriazol-1-yl)-N-[4-(2-methoxy-3-pyridinyl)phenyl]-N-(thiophen-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[4-(2-methoxy-3-pyridinyl)phenyl]-N-(thiophen-3-ylmethyl)acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[4-(2-methoxy-3-pyridinyl)phenyl]-N-(thiophen-3-ylmethyl)acetamide is COc1ncccc1-c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[4-(2-methoxy-3-pyridinyl)phenyl]-N-(thiophen-3-ylmethyl)acetamide?
The InChIKey is NGIZLVDUIAGJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c1-32-25-21(5-4-13-26-25)19-8-10-20(11-9-19)29(15-18-12-14-33-17-18)24(31)16-30-23-7-3-2-6-22(23)27-28-30/h2-14,17H,15-16H2,1H3.
What are the key properties of 2-(benzotriazol-1-yl)-N-[4-(2-methoxy-3-pyridinyl)phenyl]-N-(thiophen-3-ylmethyl)acetamide?
2-(benzotriazol-1-yl)-N-[4-(2-methoxy-3-pyridinyl)phenyl]-N-(thiophen-3-ylmethyl)acetamide has a molecular weight of 455.54 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[4-(2-methoxy-3-pyridinyl)phenyl]-N-(thiophen-3-ylmethyl)acetamide is sourced from PubChem (CID 56973497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).