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

C27H40N4O2S — CID 67125949

IUPAC2-[(1S,3S)-3-methoxycyclopentyl]-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide
SMILESCO[C@H]1CC[C@H](CC(=O)NC2CCC(CCN3CCN(c4nccc5sccc45)CC3)CC2)C1
InChIInChI=1S/C27H40N4O2S/c1-33-23-7-4-21(18-23)19-26(32)29-22-5-2-20(3-6-22)9-12-30-13-15-31(16-14-30)27-24-10-17-34-25(24)8-11-28-27/h8,10-11,17,20-23H,2-7,9,12-16,18-19H2,1H3,(H,29,32)/t20?,21-,22?,23-/m0/s1
InChIKeyZJADORDBVJWZKV-ZWDXQAFOSA-N
MW484.71 g/mol
LogP4.69
Rot. Bonds8

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

2-[(1S,3S)-3-methoxycyclopentyl]-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide (PubChem CID 67125949) has the molecular formula C27H40N4O2S and a molecular weight of 484.71 g/mol. Its IUPAC name is 2-[(1S,3S)-3-methoxycyclopentyl]-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[(1S,3S)-3-methoxycyclopentyl]-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide
PubChem CID67125949
Molecular FormulaC27H40N4O2S
Molecular Weight484.71 g/mol
Exact Mass484.29
IUPAC Name2-[(1S,3S)-3-methoxycyclopentyl]-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide
SMILESCO[C@H]1CC[C@H](CC(=O)NC2CCC(CCN3CCN(c4nccc5sccc45)CC3)CC2)C1
InChIInChI=1S/C27H40N4O2S/c1-33-23-7-4-21(18-23)19-26(32)29-22-5-2-20(3-6-22)9-12-30-13-15-31(16-14-30)27-24-10-17-34-25(24)8-11-28-27/h8,10-11,17,20-23H,2-7,9,12-16,18-19H2,1H3,(H,29,32)/t20?,21-,22?,23-/m0/s1
InChIKeyZJADORDBVJWZKV-ZWDXQAFOSA-N
XLogP4.69
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.71
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-3-methoxycyclopentyl]-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide?
The IUPAC name of 2-[(1S,3S)-3-methoxycyclopentyl]-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide (CID 67125949) is 2-[(1S,3S)-3-methoxycyclopentyl]-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-[(1S,3S)-3-methoxycyclopentyl]-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide?
The canonical SMILES for 2-[(1S,3S)-3-methoxycyclopentyl]-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide is CO[C@H]1CC[C@H](CC(=O)NC2CCC(CCN3CCN(c4nccc5sccc45)CC3)CC2)C1.
What is the InChIKey of 2-[(1S,3S)-3-methoxycyclopentyl]-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide?
The InChIKey is ZJADORDBVJWZKV-ZWDXQAFOSA-N. The full InChI is InChI=1S/C27H40N4O2S/c1-33-23-7-4-21(18-23)19-26(32)29-22-5-2-20(3-6-22)9-12-30-13-15-31(16-14-30)27-24-10-17-34-25(24)8-11-28-27/h8,10-11,17,20-23H,2-7,9,12-16,18-19H2,1H3,(H,29,32)/t20?,21-,22?,23-/m0/s1.
What are the key properties of 2-[(1S,3S)-3-methoxycyclopentyl]-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide?
2-[(1S,3S)-3-methoxycyclopentyl]-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 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-3-methoxycyclopentyl]-N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide is sourced from PubChem (CID 67125949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).