N-cyclohexyl-2-(3-ethoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-(1-methylpyrrol-2-yl)acetamide

C27H33N3O3S — CID 3191192

IUPACN-cyclohexyl-2-(3-ethoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-(1-methylpyrrol-2-yl)acetamide
SMILESCCOc1cccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2cccn2C)c1
InChIInChI=1S/C27H33N3O3S/c1-3-33-22-13-7-12-21(18-22)30(25(31)19-23-14-9-17-34-23)26(24-15-8-16-29(24)2)27(32)28-20-10-5-4-6-11-20/h7-9,12-18,20,26H,3-6,10-11,19H2,1-2H3,(H,28,32)
InChIKeyDHMLVPJKLCKZOH-UHFFFAOYSA-N
MW479.65 g/mol
LogP5.25
Rot. Bonds9

About N-cyclohexyl-2-(3-ethoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-(1-methylpyrrol-2-yl)acetamide

N-cyclohexyl-2-(3-ethoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-(1-methylpyrrol-2-yl)acetamide (PubChem CID 3191192) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is N-cyclohexyl-2-(3-ethoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-(1-methylpyrrol-2-yl)acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(3-ethoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-(1-methylpyrrol-2-yl)acetamide
PubChem CID3191192
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC NameN-cyclohexyl-2-(3-ethoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-(1-methylpyrrol-2-yl)acetamide
SMILESCCOc1cccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2cccn2C)c1
InChIInChI=1S/C27H33N3O3S/c1-3-33-22-13-7-12-21(18-22)30(25(31)19-23-14-9-17-34-23)26(24-15-8-16-29(24)2)27(32)28-20-10-5-4-6-11-20/h7-9,12-18,20,26H,3-6,10-11,19H2,1-2H3,(H,28,32)
InChIKeyDHMLVPJKLCKZOH-UHFFFAOYSA-N
XLogP5.25
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(3-ethoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-(1-methylpyrrol-2-yl)acetamide?
The IUPAC name of N-cyclohexyl-2-(3-ethoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-(1-methylpyrrol-2-yl)acetamide (CID 3191192) is N-cyclohexyl-2-(3-ethoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-(1-methylpyrrol-2-yl)acetamide.
What is the SMILES notation for N-cyclohexyl-2-(3-ethoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-(1-methylpyrrol-2-yl)acetamide?
The canonical SMILES for N-cyclohexyl-2-(3-ethoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-(1-methylpyrrol-2-yl)acetamide is CCOc1cccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2cccn2C)c1.
What is the InChIKey of N-cyclohexyl-2-(3-ethoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-(1-methylpyrrol-2-yl)acetamide?
The InChIKey is DHMLVPJKLCKZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-3-33-22-13-7-12-21(18-22)30(25(31)19-23-14-9-17-34-23)26(24-15-8-16-29(24)2)27(32)28-20-10-5-4-6-11-20/h7-9,12-18,20,26H,3-6,10-11,19H2,1-2H3,(H,28,32).
What are the key properties of N-cyclohexyl-2-(3-ethoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-(1-methylpyrrol-2-yl)acetamide?
N-cyclohexyl-2-(3-ethoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-(1-methylpyrrol-2-yl)acetamide has a molecular weight of 479.65 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(3-ethoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-(1-methylpyrrol-2-yl)acetamide is sourced from PubChem (CID 3191192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).