2-(1-adamantylsulfanyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)acetamide

C21H30N4OS — CID 56889303

IUPAC2-(1-adamantylsulfanyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)acetamide
SMILESO=C(CSC12CC3CC(CC(C3)C1)C2)NC1CCCN(c2ncccn2)C1
InChIInChI=1S/C21H30N4OS/c26-19(14-27-21-10-15-7-16(11-21)9-17(8-15)12-21)24-18-3-1-6-25(13-18)20-22-4-2-5-23-20/h2,4-5,15-18H,1,3,6-14H2,(H,24,26)
InChIKeyIIPZRKYBLDWZTC-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.26
Rot. Bonds5

About 2-(1-adamantylsulfanyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)acetamide

2-(1-adamantylsulfanyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)acetamide (PubChem CID 56889303) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 2-(1-adamantylsulfanyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)acetamide.

Molecular Properties

Compound Name2-(1-adamantylsulfanyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)acetamide
PubChem CID56889303
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name2-(1-adamantylsulfanyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)acetamide
SMILESO=C(CSC12CC3CC(CC(C3)C1)C2)NC1CCCN(c2ncccn2)C1
InChIInChI=1S/C21H30N4OS/c26-19(14-27-21-10-15-7-16(11-21)9-17(8-15)12-21)24-18-3-1-6-25(13-18)20-22-4-2-5-23-20/h2,4-5,15-18H,1,3,6-14H2,(H,24,26)
InChIKeyIIPZRKYBLDWZTC-UHFFFAOYSA-N
XLogP3.26
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Adatanserin
CID 130918
Adatanserin Hydrochloride
CID 183784
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide;dihydrochloride
CID 9803386
N-adamantanyl(4-pyrimidin-2-ylpiperazinyl)carboxamide
CID 4920968
N-1-adamantyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
CID 10548087
N-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
CID 10596147
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]adamantane-1-carboxamide;dihydrochloride
CID 45262368
1-(1-Adamantyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea;dihydrochloride
CID 45262441
N-(1-adamantyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide;trihydrochloride
CID 45265621
N-Adamantan-1-yl-3-(4-pyrimidin-2-yl-piperazin-1-yl)-propionamide; Trihydrochloride
CID 9820675
N-[(2S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
CID 10762546
N-(1-adamantyl)-3-(pyrimidin-2-ylamino)propanamide
CID 40163755

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylsulfanyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)acetamide?
The IUPAC name of 2-(1-adamantylsulfanyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)acetamide (CID 56889303) is 2-(1-adamantylsulfanyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)acetamide.
What is the SMILES notation for 2-(1-adamantylsulfanyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)acetamide?
The canonical SMILES for 2-(1-adamantylsulfanyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)acetamide is O=C(CSC12CC3CC(CC(C3)C1)C2)NC1CCCN(c2ncccn2)C1.
What is the InChIKey of 2-(1-adamantylsulfanyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)acetamide?
The InChIKey is IIPZRKYBLDWZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c26-19(14-27-21-10-15-7-16(11-21)9-17(8-15)12-21)24-18-3-1-6-25(13-18)20-22-4-2-5-23-20/h2,4-5,15-18H,1,3,6-14H2,(H,24,26).
What are the key properties of 2-(1-adamantylsulfanyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)acetamide?
2-(1-adamantylsulfanyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)acetamide has a molecular weight of 386.57 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylsulfanyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)acetamide is sourced from PubChem (CID 56889303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).