N-(6-azaspiro[2.5]octan-2-yl)-2-(2-oxopiperazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid

C20H27F3N4O4S — CID 167808226

IUPACN-(6-azaspiro[2.5]octan-2-yl)-2-(2-oxopiperazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CNCCN1CC(=O)N(Cc1ccsc1)C1CC12CCNCC2
InChIInChI=1S/C18H26N4O2S.C2HF3O2/c23-16-10-20-6-7-21(16)12-17(24)22(11-14-1-8-25-13-14)15-9-18(15)2-4-19-5-3-18;3-2(4,5)1(6)7/h1,8,13,15,19-20H,2-7,9-12H2;(H,6,7)
InChIKeyMIMYBVBSJYXEFK-UHFFFAOYSA-N
MW476.52 g/mol
LogP1.28
Rot. Bonds5

About N-(6-azaspiro[2.5]octan-2-yl)-2-(2-oxopiperazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid

N-(6-azaspiro[2.5]octan-2-yl)-2-(2-oxopiperazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 167808226) has the molecular formula C20H27F3N4O4S and a molecular weight of 476.52 g/mol. Its IUPAC name is N-(6-azaspiro[2.5]octan-2-yl)-2-(2-oxopiperazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(6-azaspiro[2.5]octan-2-yl)-2-(2-oxopiperazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID167808226
Molecular FormulaC20H27F3N4O4S
Molecular Weight476.52 g/mol
Exact Mass476.17
IUPAC NameN-(6-azaspiro[2.5]octan-2-yl)-2-(2-oxopiperazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CNCCN1CC(=O)N(Cc1ccsc1)C1CC12CCNCC2
InChIInChI=1S/C18H26N4O2S.C2HF3O2/c23-16-10-20-6-7-21(16)12-17(24)22(11-14-1-8-25-13-14)15-9-18(15)2-4-19-5-3-18;3-2(4,5)1(6)7/h1,8,13,15,19-20H,2-7,9-12H2;(H,6,7)
InChIKeyMIMYBVBSJYXEFK-UHFFFAOYSA-N
XLogP1.28
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-azaspiro[2.5]octan-2-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)-N-(thiophen-3-ylmethyl)acetamide
CID 129008141
N-[(2R)-6-azaspiro[2.5]octan-2-yl]-4-fluoro-N-(thiophen-3-ylmethyl)benzamide
CID 129465975
(2S)-2-amino-N-[(2R)-6-azaspiro[2.5]octan-2-yl]-2-phenyl-N-(thiophen-3-ylmethyl)acetamide
CID 129338999
3-amino-N-(6-azaspiro[2.5]octan-2-yl)-3-cyclopropyl-N-(thiophen-3-ylmethyl)propanamide
CID 128994548
N-(6-azaspiro[2.5]octan-2-yl)-3-(1-methylpyrazol-4-yl)-N-(thiophen-3-ylmethyl)propanamide
CID 128993528
N-[(2R)-6-azaspiro[2.5]octan-2-yl]-2-(2-methoxyphenyl)-N-(thiophen-3-ylmethyl)acetamide
CID 129475653
(2R)-N-[(2R)-6-azaspiro[2.5]octan-2-yl]-N-(thiophen-3-ylmethyl)-6-oxaspiro[2.5]octane-2-carboxamide
CID 129344233
N-[(2S)-6-azaspiro[2.5]octan-2-yl]-6-oxo-N-(thiophen-3-ylmethyl)-1H-pyridazine-3-carboxamide
CID 99778402
N-[(2R)-6-azaspiro[2.5]octan-2-yl]-3-pyridin-2-yl-N-(thiophen-3-ylmethyl)propanamide
CID 129466575
cis-(1R,2S)-N-[(2S)-6-azaspiro[2.5]octan-2-yl]-2-cyclopropyl-N-(thiophen-3-ylmethyl)cyclopropane-1-carboxamide
CID 129465946
N-[(2S)-6-azaspiro[2.5]octan-2-yl]-N-(thiophen-3-ylmethyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 129476775
N-(6-azaspiro[2.5]octan-2-yl)-N-(thiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide;hydrochloride
CID 129001221

Frequently Asked Questions

What is the IUPAC name of N-(6-azaspiro[2.5]octan-2-yl)-2-(2-oxopiperazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(6-azaspiro[2.5]octan-2-yl)-2-(2-oxopiperazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid (CID 167808226) is N-(6-azaspiro[2.5]octan-2-yl)-2-(2-oxopiperazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(6-azaspiro[2.5]octan-2-yl)-2-(2-oxopiperazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(6-azaspiro[2.5]octan-2-yl)-2-(2-oxopiperazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CNCCN1CC(=O)N(Cc1ccsc1)C1CC12CCNCC2.
What is the InChIKey of N-(6-azaspiro[2.5]octan-2-yl)-2-(2-oxopiperazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is MIMYBVBSJYXEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S.C2HF3O2/c23-16-10-20-6-7-21(16)12-17(24)22(11-14-1-8-25-13-14)15-9-18(15)2-4-19-5-3-18;3-2(4,5)1(6)7/h1,8,13,15,19-20H,2-7,9-12H2;(H,6,7).
What are the key properties of N-(6-azaspiro[2.5]octan-2-yl)-2-(2-oxopiperazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid?
N-(6-azaspiro[2.5]octan-2-yl)-2-(2-oxopiperazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 476.52 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-azaspiro[2.5]octan-2-yl)-2-(2-oxopiperazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167808226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).