2-(benzotriazol-1-yl)-N-[4-(2-methoxypyrimidin-5-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide

C24H20N6O2S — CID 56973488

IUPAC2-(benzotriazol-1-yl)-N-[4-(2-methoxypyrimidin-5-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide
SMILESCOc1ncc(-c2ccc(N(Cc3ccsc3)C(=O)Cn3nnc4ccccc43)cc2)cn1
InChIInChI=1S/C24H20N6O2S/c1-32-24-25-12-19(13-26-24)18-6-8-20(9-7-18)29(14-17-10-11-33-16-17)23(31)15-30-22-5-3-2-4-21(22)27-28-30/h2-13,16H,14-15H2,1H3
InChIKeyUVCKCMMREWNFSX-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.19
Rot. Bonds7

About 2-(benzotriazol-1-yl)-N-[4-(2-methoxypyrimidin-5-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide

2-(benzotriazol-1-yl)-N-[4-(2-methoxypyrimidin-5-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide (PubChem CID 56973488) has the molecular formula C24H20N6O2S and a molecular weight of 456.53 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[4-(2-methoxypyrimidin-5-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[4-(2-methoxypyrimidin-5-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide
PubChem CID56973488
Molecular FormulaC24H20N6O2S
Molecular Weight456.53 g/mol
Exact Mass456.14
IUPAC Name2-(benzotriazol-1-yl)-N-[4-(2-methoxypyrimidin-5-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide
SMILESCOc1ncc(-c2ccc(N(Cc3ccsc3)C(=O)Cn3nnc4ccccc43)cc2)cn1
InChIInChI=1S/C24H20N6O2S/c1-32-24-25-12-19(13-26-24)18-6-8-20(9-7-18)29(14-17-10-11-33-16-17)23(31)15-30-22-5-3-2-4-21(22)27-28-30/h2-13,16H,14-15H2,1H3
InChIKeyUVCKCMMREWNFSX-UHFFFAOYSA-N
XLogP4.19
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

CID 56973495
CID 56973495
CID 156026027
CID 156026027
CID 156027215
CID 156027215
CID 156027218
CID 156027218
CID 68059996
CID 68059996
CID 56973498
CID 56973498
CID 156027217
CID 156027217
CID 10096132
CID 10096132
CID 49830742
CID 49830742
CID 58547114
CID 58547114
CID 44523942
CID 44523942
CID 49830389
CID 49830389

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[4-(2-methoxypyrimidin-5-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[4-(2-methoxypyrimidin-5-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide (CID 56973488) is 2-(benzotriazol-1-yl)-N-[4-(2-methoxypyrimidin-5-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[4-(2-methoxypyrimidin-5-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[4-(2-methoxypyrimidin-5-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide is COc1ncc(-c2ccc(N(Cc3ccsc3)C(=O)Cn3nnc4ccccc43)cc2)cn1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[4-(2-methoxypyrimidin-5-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide?
The InChIKey is UVCKCMMREWNFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2S/c1-32-24-25-12-19(13-26-24)18-6-8-20(9-7-18)29(14-17-10-11-33-16-17)23(31)15-30-22-5-3-2-4-21(22)27-28-30/h2-13,16H,14-15H2,1H3.
What are the key properties of 2-(benzotriazol-1-yl)-N-[4-(2-methoxypyrimidin-5-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide?
2-(benzotriazol-1-yl)-N-[4-(2-methoxypyrimidin-5-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide has a molecular weight of 456.53 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[4-(2-methoxypyrimidin-5-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide is sourced from PubChem (CID 56973488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).