1-adamantyl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone

C21H26N4OS — CID 51301531

IUPAC1-adamantyl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESO=C(N1CCN(c2ncnc3ccsc23)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26N4OS/c26-20(21-10-14-7-15(11-21)9-16(8-14)12-21)25-4-2-24(3-5-25)19-18-17(1-6-27-18)22-13-23-19/h1,6,13-16H,2-5,7-12H2
InChIKeyWAIHNIZSNKBRAW-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.56
Rot. Bonds2

About 1-adamantyl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone

1-adamantyl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone (PubChem CID 51301531) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-adamantyl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name1-adamantyl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
PubChem CID51301531
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name1-adamantyl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESO=C(N1CCN(c2ncnc3ccsc23)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26N4OS/c26-20(21-10-14-7-15(11-21)9-16(8-14)12-21)25-4-2-24(3-5-25)19-18-17(1-6-27-18)22-13-23-19/h1,6,13-16H,2-5,7-12H2
InChIKeyWAIHNIZSNKBRAW-UHFFFAOYSA-N
XLogP3.56
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of 1-adamantyl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone (CID 51301531) is 1-adamantyl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for 1-adamantyl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for 1-adamantyl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone is O=C(N1CCN(c2ncnc3ccsc23)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The InChIKey is WAIHNIZSNKBRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c26-20(21-10-14-7-15(11-21)9-16(8-14)12-21)25-4-2-24(3-5-25)19-18-17(1-6-27-18)22-13-23-19/h1,6,13-16H,2-5,7-12H2.
What are the key properties of 1-adamantyl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
1-adamantyl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 382.53 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 51301531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).