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

C24H25N5O2S — CID 46861529

IUPACN-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C24H25N5O2S/c1-24(2,3)23(31)25-18-8-10-19(11-9-18)28(14-17-12-13-32-16-17)22(30)15-29-21-7-5-4-6-20(21)26-27-29/h4-13,16H,14-15H2,1-3H3,(H,25,31)
InChIKeyTVLQALFGTUDNSX-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.71
Rot. Bonds6

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

N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]-2,2-dimethylpropanamide (PubChem CID 46861529) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]-2,2-dimethylpropanamide
PubChem CID46861529
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C24H25N5O2S/c1-24(2,3)23(31)25-18-8-10-19(11-9-18)28(14-17-12-13-32-16-17)22(30)15-29-21-7-5-4-6-20(21)26-27-29/h4-13,16H,14-15H2,1-3H3,(H,25,31)
InChIKeyTVLQALFGTUDNSX-UHFFFAOYSA-N
XLogP4.71
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.71
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]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]-2,2-dimethylpropanamide (CID 46861529) is N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]-2,2-dimethylpropanamide?
The InChIKey is TVLQALFGTUDNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-24(2,3)23(31)25-18-8-10-19(11-9-18)28(14-17-12-13-32-16-17)22(30)15-29-21-7-5-4-6-20(21)26-27-29/h4-13,16H,14-15H2,1-3H3,(H,25,31).
What are the key properties of N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]-2,2-dimethylpropanamide?
N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]-2,2-dimethylpropanamide has a molecular weight of 447.56 g/mol, XLogP of 4.71, 6 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 46861529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).