3-ethyl-N,N-dimethyl-4-oxo-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide

C21H32N4O2S — CID 131639413

IUPAC3-ethyl-N,N-dimethyl-4-oxo-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
SMILESCCN1CCC2(CN(C(=O)N(C)C)CC23CCN(Cc2cccs2)CC3)C1=O
InChIInChI=1S/C21H32N4O2S/c1-4-24-12-9-21(18(24)26)16-25(19(27)22(2)3)15-20(21)7-10-23(11-8-20)14-17-6-5-13-28-17/h5-6,13H,4,7-12,14-16H2,1-3H3
InChIKeyZVYHVCUEMLGDED-UHFFFAOYSA-N
MW404.58 g/mol
LogP2.57
Rot. Bonds3

About 3-ethyl-N,N-dimethyl-4-oxo-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide

3-ethyl-N,N-dimethyl-4-oxo-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide (PubChem CID 131639413) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is 3-ethyl-N,N-dimethyl-4-oxo-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide.

Molecular Properties

Compound Name3-ethyl-N,N-dimethyl-4-oxo-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
PubChem CID131639413
Molecular FormulaC21H32N4O2S
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC Name3-ethyl-N,N-dimethyl-4-oxo-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
SMILESCCN1CCC2(CN(C(=O)N(C)C)CC23CCN(Cc2cccs2)CC3)C1=O
InChIInChI=1S/C21H32N4O2S/c1-4-24-12-9-21(18(24)26)16-25(19(27)22(2)3)15-20(21)7-10-23(11-8-20)14-17-6-5-13-28-17/h5-6,13H,4,7-12,14-16H2,1-3H3
InChIKeyZVYHVCUEMLGDED-UHFFFAOYSA-N
XLogP2.57
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(2-thiophen-2-ylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 97439992
(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 97360613
3-ethyl-N,N-dimethyl-9-(oxan-4-ylmethyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 131639509
3-ethyl-9-(furan-2-ylmethyl)-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid
CID 155837639
(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 97360621
(5R)-3-ethyl-9-(furan-2-carbonyl)-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 97360616
13-acetyl-3-methyl-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155829333
3-ethyl-13-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131671135
3-ethyl-13-N,13-N-dimethyl-4-oxo-9-N-phenyl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9,13-dicarboxamide
CID 131654262
3-ethyl-N,N-dimethyl-4-oxo-9-(3-phenylpropanoyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 131647382
(5S)-3-ethyl-N,N-dimethyl-9-(oxane-4-carbonyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 97360649
(5S)-13-acetyl-3-ethyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360523

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N,N-dimethyl-4-oxo-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide?
The IUPAC name of 3-ethyl-N,N-dimethyl-4-oxo-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide (CID 131639413) is 3-ethyl-N,N-dimethyl-4-oxo-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide.
What is the SMILES notation for 3-ethyl-N,N-dimethyl-4-oxo-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide?
The canonical SMILES for 3-ethyl-N,N-dimethyl-4-oxo-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide is CCN1CCC2(CN(C(=O)N(C)C)CC23CCN(Cc2cccs2)CC3)C1=O.
What is the InChIKey of 3-ethyl-N,N-dimethyl-4-oxo-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide?
The InChIKey is ZVYHVCUEMLGDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S/c1-4-24-12-9-21(18(24)26)16-25(19(27)22(2)3)15-20(21)7-10-23(11-8-20)14-17-6-5-13-28-17/h5-6,13H,4,7-12,14-16H2,1-3H3.
What are the key properties of 3-ethyl-N,N-dimethyl-4-oxo-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide?
3-ethyl-N,N-dimethyl-4-oxo-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide has a molecular weight of 404.58 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N,N-dimethyl-4-oxo-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide is sourced from PubChem (CID 131639413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).