N-[1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-(2-thiophen-2-ylcyclopropyl)acetamide

C28H41N3O2S — CID 123790268

IUPACN-[1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-(2-thiophen-2-ylcyclopropyl)acetamide
SMILESCCCC(C)COc1ccc(C(CN2CCN(C)CC2)NC(=O)CC2CC2c2cccs2)cc1
InChIInChI=1S/C28H41N3O2S/c1-4-6-21(2)20-33-24-10-8-22(9-11-24)26(19-31-14-12-30(3)13-15-31)29-28(32)18-23-17-25(23)27-7-5-16-34-27/h5,7-11,16,21,23,25-26H,4,6,12-15,17-20H2,1-3H3,(H,29,32)
InChIKeySNAAXDSCCNCXLI-UHFFFAOYSA-N
MW483.72 g/mol
LogP5.16
Rot. Bonds12

About N-[1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-(2-thiophen-2-ylcyclopropyl)acetamide

N-[1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-(2-thiophen-2-ylcyclopropyl)acetamide (PubChem CID 123790268) has the molecular formula C28H41N3O2S and a molecular weight of 483.72 g/mol. Its IUPAC name is N-[1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-(2-thiophen-2-ylcyclopropyl)acetamide.

Molecular Properties

Compound NameN-[1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-(2-thiophen-2-ylcyclopropyl)acetamide
PubChem CID123790268
Molecular FormulaC28H41N3O2S
Molecular Weight483.72 g/mol
Exact Mass483.29
IUPAC NameN-[1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-(2-thiophen-2-ylcyclopropyl)acetamide
SMILESCCCC(C)COc1ccc(C(CN2CCN(C)CC2)NC(=O)CC2CC2c2cccs2)cc1
InChIInChI=1S/C28H41N3O2S/c1-4-6-21(2)20-33-24-10-8-22(9-11-24)26(19-31-14-12-30(3)13-15-31)29-28(32)18-23-17-25(23)27-7-5-16-34-27/h5,7-11,16,21,23,25-26H,4,6,12-15,17-20H2,1-3H3,(H,29,32)
InChIKeySNAAXDSCCNCXLI-UHFFFAOYSA-N
XLogP5.16
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.72
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-(2-thiophen-2-ylcyclopropyl)acetamide?
The IUPAC name of N-[1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-(2-thiophen-2-ylcyclopropyl)acetamide (CID 123790268) is N-[1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-(2-thiophen-2-ylcyclopropyl)acetamide.
What is the SMILES notation for N-[1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-(2-thiophen-2-ylcyclopropyl)acetamide?
The canonical SMILES for N-[1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-(2-thiophen-2-ylcyclopropyl)acetamide is CCCC(C)COc1ccc(C(CN2CCN(C)CC2)NC(=O)CC2CC2c2cccs2)cc1.
What is the InChIKey of N-[1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-(2-thiophen-2-ylcyclopropyl)acetamide?
The InChIKey is SNAAXDSCCNCXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O2S/c1-4-6-21(2)20-33-24-10-8-22(9-11-24)26(19-31-14-12-30(3)13-15-31)29-28(32)18-23-17-25(23)27-7-5-16-34-27/h5,7-11,16,21,23,25-26H,4,6,12-15,17-20H2,1-3H3,(H,29,32).
What are the key properties of N-[1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-(2-thiophen-2-ylcyclopropyl)acetamide?
N-[1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-(2-thiophen-2-ylcyclopropyl)acetamide has a molecular weight of 483.72 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-(2-thiophen-2-ylcyclopropyl)acetamide is sourced from PubChem (CID 123790268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).