2-(4-methoxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide

C28H42N4O2S — CID 54769522

IUPAC2-(4-methoxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide
SMILESCOC1CCC(CC(=O)NC2CCC(CCN3CCN(c4nccc5sccc45)CC3)CC2)CC1
InChIInChI=1S/C28H42N4O2S/c1-34-24-8-4-22(5-9-24)20-27(33)30-23-6-2-21(3-7-23)11-14-31-15-17-32(18-16-31)28-25-12-19-35-26(25)10-13-29-28/h10,12-13,19,21-24H,2-9,11,14-18,20H2,1H3,(H,30,33)
InChIKeyGSZBDACNBVTFKJ-UHFFFAOYSA-N
MW498.74 g/mol
LogP5.08
Rot. Bonds8

About 2-(4-methoxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide

2-(4-methoxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide (PubChem CID 54769522) has the molecular formula C28H42N4O2S and a molecular weight of 498.74 g/mol. Its IUPAC name is 2-(4-methoxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(4-methoxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide
PubChem CID54769522
Molecular FormulaC28H42N4O2S
Molecular Weight498.74 g/mol
Exact Mass498.30
IUPAC Name2-(4-methoxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide
SMILESCOC1CCC(CC(=O)NC2CCC(CCN3CCN(c4nccc5sccc45)CC3)CC2)CC1
InChIInChI=1S/C28H42N4O2S/c1-34-24-8-4-22(5-9-24)20-27(33)30-23-6-2-21(3-7-23)11-14-31-15-17-32(18-16-31)28-25-12-19-35-26(25)10-13-29-28/h10,12-13,19,21-24H,2-9,11,14-18,20H2,1H3,(H,30,33)
InChIKeyGSZBDACNBVTFKJ-UHFFFAOYSA-N
XLogP5.08
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.74
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide?
The IUPAC name of 2-(4-methoxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide (CID 54769522) is 2-(4-methoxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-(4-methoxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide?
The canonical SMILES for 2-(4-methoxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide is COC1CCC(CC(=O)NC2CCC(CCN3CCN(c4nccc5sccc45)CC3)CC2)CC1.
What is the InChIKey of 2-(4-methoxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide?
The InChIKey is GSZBDACNBVTFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O2S/c1-34-24-8-4-22(5-9-24)20-27(33)30-23-6-2-21(3-7-23)11-14-31-15-17-32(18-16-31)28-25-12-19-35-26(25)10-13-29-28/h10,12-13,19,21-24H,2-9,11,14-18,20H2,1H3,(H,30,33).
What are the key properties of 2-(4-methoxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide?
2-(4-methoxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide has a molecular weight of 498.74 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide is sourced from PubChem (CID 54769522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).