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

C27H40N4O2S — CID 54768824

IUPAC2-(4-hydroxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide
SMILESO=C(CC1CCC(O)CC1)NC1CCC(CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIInChI=1S/C27H40N4O2S/c32-23-7-3-21(4-8-23)19-26(33)29-22-5-1-20(2-6-22)10-13-30-14-16-31(17-15-30)27-24-11-18-34-25(24)9-12-28-27/h9,11-12,18,20-23,32H,1-8,10,13-17,19H2,(H,29,33)
InChIKeyWKCSANGLEHNNKN-UHFFFAOYSA-N
MW484.71 g/mol
LogP4.42
Rot. Bonds7

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

2-(4-hydroxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide (PubChem CID 54768824) has the molecular formula C27H40N4O2S and a molecular weight of 484.71 g/mol. Its IUPAC name is 2-(4-hydroxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(4-hydroxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide
PubChem CID54768824
Molecular FormulaC27H40N4O2S
Molecular Weight484.71 g/mol
Exact Mass484.29
IUPAC Name2-(4-hydroxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide
SMILESO=C(CC1CCC(O)CC1)NC1CCC(CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIInChI=1S/C27H40N4O2S/c32-23-7-3-21(4-8-23)19-26(33)29-22-5-1-20(2-6-22)10-13-30-14-16-31(17-15-30)27-24-11-18-34-25(24)9-12-28-27/h9,11-12,18,20-23,32H,1-8,10,13-17,19H2,(H,29,33)
InChIKeyWKCSANGLEHNNKN-UHFFFAOYSA-N
XLogP4.42
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.71
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide?
The IUPAC name of 2-(4-hydroxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide (CID 54768824) is 2-(4-hydroxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-(4-hydroxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide?
The canonical SMILES for 2-(4-hydroxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide is O=C(CC1CCC(O)CC1)NC1CCC(CCN2CCN(c3nccc4sccc34)CC2)CC1.
What is the InChIKey of 2-(4-hydroxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide?
The InChIKey is WKCSANGLEHNNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O2S/c32-23-7-3-21(4-8-23)19-26(33)29-22-5-1-20(2-6-22)10-13-30-14-16-31(17-15-30)27-24-11-18-34-25(24)9-12-28-27/h9,11-12,18,20-23,32H,1-8,10,13-17,19H2,(H,29,33).
What are the key properties of 2-(4-hydroxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide?
2-(4-hydroxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide has a molecular weight of 484.71 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxycyclohexyl)-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide is sourced from PubChem (CID 54768824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).