N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

C22H29N7OS — CID 169450436

IUPACN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
SMILESO=C(CN1CCN(c2ncccn2)CC1)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C22H29N7OS/c30-18(14-28-4-6-29(7-5-28)20-23-2-1-3-24-20)25-21-27-26-19(31-21)22-11-15-8-16(12-22)10-17(9-15)13-22/h1-3,15-17H,4-14H2,(H,25,27,30)
InChIKeyPRSFSGKIKNRREG-UHFFFAOYSA-N
MW439.59 g/mol
LogP2.56
Rot. Bonds5

About N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (PubChem CID 169450436) has the molecular formula C22H29N7OS and a molecular weight of 439.59 g/mol. Its IUPAC name is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
PubChem CID169450436
Molecular FormulaC22H29N7OS
Molecular Weight439.59 g/mol
Exact Mass439.22
IUPAC NameN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
SMILESO=C(CN1CCN(c2ncccn2)CC1)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C22H29N7OS/c30-18(14-28-4-6-29(7-5-28)20-23-2-1-3-24-20)25-21-27-26-19(31-21)22-11-15-8-16(12-22)10-17(9-15)13-22/h1-3,15-17H,4-14H2,(H,25,27,30)
InChIKeyPRSFSGKIKNRREG-UHFFFAOYSA-N
XLogP2.56
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 124842295
N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8543197
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 134030287
2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl chloride
CID 39255813
2-(4-pyrimidin-2-ylpiperazin-1-yl)acetohydrazide
CID 63569943
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 3520204
2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]benzamide
CID 22199066
N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 3568652
N-(4-bromophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 6468098
N-ethyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 27104437
N-[2-[[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 78802894
N-(cyclopropylmethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 32847121

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (CID 169450436) is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide is O=C(CN1CCN(c2ncccn2)CC1)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1.
What is the InChIKey of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The InChIKey is PRSFSGKIKNRREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7OS/c30-18(14-28-4-6-29(7-5-28)20-23-2-1-3-24-20)25-21-27-26-19(31-21)22-11-15-8-16(12-22)10-17(9-15)13-22/h1-3,15-17H,4-14H2,(H,25,27,30).
What are the key properties of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide has a molecular weight of 439.59 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 169450436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).