N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-ethyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide

C27H34N4O2S — CID 3191217

IUPACN-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-ethyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide
SMILESCCc1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1
InChIInChI=1S/C27H34N4O2S/c1-4-20-12-14-22(15-13-20)31(25(32)17-23-11-8-16-34-23)26(24-18-30(3)29-19(24)2)27(33)28-21-9-6-5-7-10-21/h8,11-16,18,21,26H,4-7,9-10,17H2,1-3H3,(H,28,33)
InChIKeyJBGXYXWBCVLMNE-UHFFFAOYSA-N
MW478.66 g/mol
LogP5.12
Rot. Bonds8

About N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-ethyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide

N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-ethyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide (PubChem CID 3191217) has the molecular formula C27H34N4O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-ethyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-ethyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide
PubChem CID3191217
Molecular FormulaC27H34N4O2S
Molecular Weight478.66 g/mol
Exact Mass478.24
IUPAC NameN-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-ethyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide
SMILESCCc1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1
InChIInChI=1S/C27H34N4O2S/c1-4-20-12-14-22(15-13-20)31(25(32)17-23-11-8-16-34-23)26(24-18-30(3)29-19(24)2)27(33)28-21-9-6-5-7-10-21/h8,11-16,18,21,26H,4-7,9-10,17H2,1-3H3,(H,28,33)
InChIKeyJBGXYXWBCVLMNE-UHFFFAOYSA-N
XLogP5.12
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-ethyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide?
The IUPAC name of N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-ethyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide (CID 3191217) is N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-ethyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide.
What is the SMILES notation for N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-ethyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide?
The canonical SMILES for N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-ethyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide is CCc1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1.
What is the InChIKey of N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-ethyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide?
The InChIKey is JBGXYXWBCVLMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2S/c1-4-20-12-14-22(15-13-20)31(25(32)17-23-11-8-16-34-23)26(24-18-30(3)29-19(24)2)27(33)28-21-9-6-5-7-10-21/h8,11-16,18,21,26H,4-7,9-10,17H2,1-3H3,(H,28,33).
What are the key properties of N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-ethyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide?
N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-ethyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide has a molecular weight of 478.66 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-ethyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide is sourced from PubChem (CID 3191217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).