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

C23H21N5O2S — CID 46861530

IUPACN-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1
InChIInChI=1S/C23H21N5O2S/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-11-12-31-15-16)19-9-7-18(8-10-19)24-23(30)17-5-6-17/h1-4,7-12,15,17H,5-6,13-14H2,(H,24,30)
InChIKeyOCKMJWOFMCSMEX-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.07
Rot. Bonds7

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

N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide (PubChem CID 46861530) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide
PubChem CID46861530
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1
InChIInChI=1S/C23H21N5O2S/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-11-12-31-15-16)19-9-7-18(8-10-19)24-23(30)17-5-6-17/h1-4,7-12,15,17H,5-6,13-14H2,(H,24,30)
InChIKeyOCKMJWOFMCSMEX-UHFFFAOYSA-N
XLogP4.07
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.07
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]cyclopropanecarboxamide?
The IUPAC name of N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide (CID 46861530) is N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide is O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1.
What is the InChIKey of N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide?
The InChIKey is OCKMJWOFMCSMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-11-12-31-15-16)19-9-7-18(8-10-19)24-23(30)17-5-6-17/h1-4,7-12,15,17H,5-6,13-14H2,(H,24,30).
What are the key properties of N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide?
N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide has a molecular weight of 431.52 g/mol, XLogP of 4.07, 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]cyclopropanecarboxamide is sourced from PubChem (CID 46861530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).