2-(3-methylbutyl)-3-oxo-N-(thiophen-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxamide

C20H31N3O2S — CID 72906235

IUPAC2-(3-methylbutyl)-3-oxo-N-(thiophen-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxamide
SMILESCC(C)CCN1CC2(CCCN(C(=O)NCc3cccs3)C2)CCC1=O
InChIInChI=1S/C20H31N3O2S/c1-16(2)7-11-22-14-20(9-6-18(22)24)8-4-10-23(15-20)19(25)21-13-17-5-3-12-26-17/h3,5,12,16H,4,6-11,13-15H2,1-2H3,(H,21,25)
InChIKeyXESFOYVWKKSARR-UHFFFAOYSA-N
MW377.55 g/mol
LogP3.71
Rot. Bonds5

About 2-(3-methylbutyl)-3-oxo-N-(thiophen-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxamide

2-(3-methylbutyl)-3-oxo-N-(thiophen-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxamide (PubChem CID 72906235) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is 2-(3-methylbutyl)-3-oxo-N-(thiophen-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxamide.

Molecular Properties

Compound Name2-(3-methylbutyl)-3-oxo-N-(thiophen-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxamide
PubChem CID72906235
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name2-(3-methylbutyl)-3-oxo-N-(thiophen-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxamide
SMILESCC(C)CCN1CC2(CCCN(C(=O)NCc3cccs3)C2)CCC1=O
InChIInChI=1S/C20H31N3O2S/c1-16(2)7-11-22-14-20(9-6-18(22)24)8-4-10-23(15-20)19(25)21-13-17-5-3-12-26-17/h3,5,12,16H,4,6-11,13-15H2,1-2H3,(H,21,25)
InChIKeyXESFOYVWKKSARR-UHFFFAOYSA-N
XLogP3.71
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Piperidine-1,4-dicarboxylic acid 1-benzylamide 4-[(thiophen-2-ylmethyl)-amide]
CID 3222750
N~1~,N~1~-dimethyl-N~4~-(thien-2-ylmethyl)piperidine-1,4-dicarboxamide
CID 3239396
N~1~,N~1~-dimethyl-N~3~-(thien-2-ylmethyl)piperidine-1,3-dicarboxamide
CID 3242124
3-phenyl-N-((1-(thiophen-3-ylmethyl)piperidin-4-yl)methyl)propanamide
CID 49669353
N-{(3S,4R)-1-(N~2~-cyclohexyl-D-lysyl)-3-[(thiophen-2-ylmethyl)carbamoyl]pi-peridin-4-yl}-6-azaspiro[2.5]octane-6-carboxamide
CID 134524393
N-{(3S,4R)-1-(N~2~-cyclohexyl-N~2~,N~6~,N~6~-trimethyl-D-lysyl)-3-[(thiophen-2-ylmethyl)carbamoyl]pi-peridin-4-yl}-6-azaspiro[2.5]octane-6-carboxamide
CID 154623824
N-[(3S,4R)-1-(N~2~-cyclohexyl-D-lysyl)-3-{[(4-methylthiophen-2-yl)methyl]carbamoyl}pi-peridin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
CID 154623828
N-{(3S,4R)-1-(N-cyclohexyl-3-piperidin-4-yl-D-alanyl)-3-[(thiophen-2-ylmethyl)carbamoyl]pi-peridin-4-yl}-6-azaspiro[2.5]octane-6-carboxamide
CID 154623835
N-{(3S,4R)-1-(N~2~-cyclohexyl-N~6~,N~6~-dimethyl-D-lysyl)-3-[(thiophen-2-ylmethyl)carbamoyl]pi-peridin-4-yl}-6-azaspiro[2.5]octane-6-carboxamide
CID 154623841
N-{(3S,4R)-1-(N-cyclohexyl-3-piperidin-4-ylalanyl)-3-[(thiophen-2-ylmethyl)carbamoyl]pi-peridin-4-yl}-6-azaspiro[2.5]octane-6-carboxarnide
CID 154623853
N-{(3S,4R)-1-(N~6~-acetyl-N~2~-cyclohexyl-D-lysyl)-3-[(thiophen-2-ylmethyl)carbamoyl]pi-peridin-4-yl}-6-azaspiro[2.5]octane-6-carboxamide
CID 155059094
1-(4-methylpiperidin-1-yl)sulfonyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 4124445

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-3-oxo-N-(thiophen-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxamide?
The IUPAC name of 2-(3-methylbutyl)-3-oxo-N-(thiophen-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxamide (CID 72906235) is 2-(3-methylbutyl)-3-oxo-N-(thiophen-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxamide.
What is the SMILES notation for 2-(3-methylbutyl)-3-oxo-N-(thiophen-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxamide?
The canonical SMILES for 2-(3-methylbutyl)-3-oxo-N-(thiophen-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxamide is CC(C)CCN1CC2(CCCN(C(=O)NCc3cccs3)C2)CCC1=O.
What is the InChIKey of 2-(3-methylbutyl)-3-oxo-N-(thiophen-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxamide?
The InChIKey is XESFOYVWKKSARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-16(2)7-11-22-14-20(9-6-18(22)24)8-4-10-23(15-20)19(25)21-13-17-5-3-12-26-17/h3,5,12,16H,4,6-11,13-15H2,1-2H3,(H,21,25).
What are the key properties of 2-(3-methylbutyl)-3-oxo-N-(thiophen-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxamide?
2-(3-methylbutyl)-3-oxo-N-(thiophen-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxamide has a molecular weight of 377.55 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-3-oxo-N-(thiophen-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxamide is sourced from PubChem (CID 72906235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).