N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(1-methylindol-3-yl)acetamide

C22H23N5O2S — CID 71793358

IUPACN-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(1-methylindol-3-yl)acetamide
SMILESCn1cc(CC(=O)NCCn2nc(-c3cccs3)n(C3CC3)c2=O)c2ccccc21
InChIInChI=1S/C22H23N5O2S/c1-25-14-15(17-5-2-3-6-18(17)25)13-20(28)23-10-11-26-22(29)27(16-8-9-16)21(24-26)19-7-4-12-30-19/h2-7,12,14,16H,8-11,13H2,1H3,(H,23,28)
InChIKeyFDQYBVINPSBODK-UHFFFAOYSA-N
MW421.53 g/mol
LogP2.96
Rot. Bonds7

About N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(1-methylindol-3-yl)acetamide

N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(1-methylindol-3-yl)acetamide (PubChem CID 71793358) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(1-methylindol-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(1-methylindol-3-yl)acetamide
PubChem CID71793358
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC NameN-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(1-methylindol-3-yl)acetamide
SMILESCn1cc(CC(=O)NCCn2nc(-c3cccs3)n(C3CC3)c2=O)c2ccccc21
InChIInChI=1S/C22H23N5O2S/c1-25-14-15(17-5-2-3-6-18(17)25)13-20(28)23-10-11-26-22(29)27(16-8-9-16)21(24-26)19-7-4-12-30-19/h2-7,12,14,16H,8-11,13H2,1H3,(H,23,28)
InChIKeyFDQYBVINPSBODK-UHFFFAOYSA-N
XLogP2.96
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-methylbenzamide
CID 90541658
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide
CID 90541736
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 71793384
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 90541786
2-benzylsulfanyl-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide
CID 90541725
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-4-methylthiophene-2-carboxamide
CID 90541798
1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea
CID 90541844
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclobutanecarboxamide
CID 90541780
1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-(2-methylphenyl)urea
CID 90541851
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 71793361
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 90541702
(E)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide
CID 90541708

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(1-methylindol-3-yl)acetamide?
The IUPAC name of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(1-methylindol-3-yl)acetamide (CID 71793358) is N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(1-methylindol-3-yl)acetamide.
What is the SMILES notation for N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(1-methylindol-3-yl)acetamide?
The canonical SMILES for N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(1-methylindol-3-yl)acetamide is Cn1cc(CC(=O)NCCn2nc(-c3cccs3)n(C3CC3)c2=O)c2ccccc21.
What is the InChIKey of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(1-methylindol-3-yl)acetamide?
The InChIKey is FDQYBVINPSBODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-25-14-15(17-5-2-3-6-18(17)25)13-20(28)23-10-11-26-22(29)27(16-8-9-16)21(24-26)19-7-4-12-30-19/h2-7,12,14,16H,8-11,13H2,1H3,(H,23,28).
What are the key properties of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(1-methylindol-3-yl)acetamide?
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(1-methylindol-3-yl)acetamide has a molecular weight of 421.53 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(1-methylindol-3-yl)acetamide is sourced from PubChem (CID 71793358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).