1-phenyl-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethane-1,2-dione

C25H29N3O3S — CID 118757676

IUPAC1-phenyl-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCC2(CC1)CC2C(=O)N1CCN(Cc2cccs2)CC1)c1ccccc1
InChIInChI=1S/C25H29N3O3S/c29-22(19-5-2-1-3-6-19)24(31)27-10-8-25(9-11-27)17-21(25)23(30)28-14-12-26(13-15-28)18-20-7-4-16-32-20/h1-7,16,21H,8-15,17-18H2
InChIKeyWCLQPTLGODSACX-UHFFFAOYSA-N
MW451.59 g/mol
LogP2.90
Rot. Bonds5

About 1-phenyl-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethane-1,2-dione

1-phenyl-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethane-1,2-dione (PubChem CID 118757676) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 1-phenyl-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-phenyl-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethane-1,2-dione
PubChem CID118757676
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name1-phenyl-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCC2(CC1)CC2C(=O)N1CCN(Cc2cccs2)CC1)c1ccccc1
InChIInChI=1S/C25H29N3O3S/c29-22(19-5-2-1-3-6-19)24(31)27-10-8-25(9-11-27)17-21(25)23(30)28-14-12-26(13-15-28)18-20-7-4-16-32-20/h1-7,16,21H,8-15,17-18H2
InChIKeyWCLQPTLGODSACX-UHFFFAOYSA-N
XLogP2.90
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[6-(1,3-benzodioxol-5-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 45171112
3-[2-oxo-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethyl]-2,3-dihydroisoindol-1-one
CID 45234310
[6-(quinolin-8-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 45166149
3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 156608361
1-[2-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-3-phenylpropan-1-one
CID 126466867
N-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126464637
(2-hydroxycyclopentyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 110015109
[(2S)-6-benzoyl-6-azaspiro[2.5]octan-2-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 125162163
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(2R)-6-(thiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone
CID 26349772
N-phenyl-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185519
(2-methylcyclopropyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 78801873
2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxylic acid
CID 60949286

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethane-1,2-dione?
The IUPAC name of 1-phenyl-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethane-1,2-dione (CID 118757676) is 1-phenyl-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethane-1,2-dione.
What is the SMILES notation for 1-phenyl-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethane-1,2-dione?
The canonical SMILES for 1-phenyl-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethane-1,2-dione is O=C(C(=O)N1CCC2(CC1)CC2C(=O)N1CCN(Cc2cccs2)CC1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethane-1,2-dione?
The InChIKey is WCLQPTLGODSACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c29-22(19-5-2-1-3-6-19)24(31)27-10-8-25(9-11-27)17-21(25)23(30)28-14-12-26(13-15-28)18-20-7-4-16-32-20/h1-7,16,21H,8-15,17-18H2.
What are the key properties of 1-phenyl-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethane-1,2-dione?
1-phenyl-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethane-1,2-dione has a molecular weight of 451.59 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethane-1,2-dione is sourced from PubChem (CID 118757676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).