(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(2-thiophen-2-ylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide

C22H32N4O3S — CID 97439992

IUPAC(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(2-thiophen-2-ylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
SMILESCCN1CC[C@]2(CN(C(=O)N(C)C)CC23CCN(C(=O)Cc2cccs2)CC3)C1=O
InChIInChI=1S/C22H32N4O3S/c1-4-24-12-9-22(19(24)28)16-26(20(29)23(2)3)15-21(22)7-10-25(11-8-21)18(27)14-17-6-5-13-30-17/h5-6,13H,4,7-12,14-16H2,1-3H3/t22-/m0/s1
InChIKeyWKCOKQCEUREHPS-QFIPXVFZSA-N
MW432.59 g/mol
LogP2.14
Rot. Bonds3

About (5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(2-thiophen-2-ylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide

(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(2-thiophen-2-ylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide (PubChem CID 97439992) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is (5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(2-thiophen-2-ylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide.

Molecular Properties

Compound Name(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(2-thiophen-2-ylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
PubChem CID97439992
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(2-thiophen-2-ylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
SMILESCCN1CC[C@]2(CN(C(=O)N(C)C)CC23CCN(C(=O)Cc2cccs2)CC3)C1=O
InChIInChI=1S/C22H32N4O3S/c1-4-24-12-9-22(19(24)28)16-26(20(29)23(2)3)15-21(22)7-10-25(11-8-21)18(27)14-17-6-5-13-30-17/h5-6,13H,4,7-12,14-16H2,1-3H3/t22-/m0/s1
InChIKeyWKCOKQCEUREHPS-QFIPXVFZSA-N
XLogP2.14
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(2-thiophen-2-ylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide with MolForge

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Related Compounds

3-ethyl-N,N-dimethyl-4-oxo-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 131639413
(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
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
(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
(5R)-3-ethyl-9-N-(4-fluorophenyl)-13-N,13-N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9,13-dicarboxamide
CID 97440007
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
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
13-acetyl-3-ethyl-9-(furan-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131656140
(5S)-13-acetyl-3-ethyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360523
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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(2-thiophen-2-ylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide?
The IUPAC name of (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) is (5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(2-thiophen-2-ylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide.
What is the SMILES notation for (5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(2-thiophen-2-ylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide?
The canonical SMILES for (5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(2-thiophen-2-ylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide is CCN1CC[C@]2(CN(C(=O)N(C)C)CC23CCN(C(=O)Cc2cccs2)CC3)C1=O.
What is the InChIKey of (5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(2-thiophen-2-ylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide?
The InChIKey is WKCOKQCEUREHPS-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-4-24-12-9-22(19(24)28)16-26(20(29)23(2)3)15-21(22)7-10-25(11-8-21)18(27)14-17-6-5-13-30-17/h5-6,13H,4,7-12,14-16H2,1-3H3/t22-/m0/s1.
What are the key properties of (5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(2-thiophen-2-ylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide?
(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(2-thiophen-2-ylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide has a molecular weight of 432.59 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(2-thiophen-2-ylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide is sourced from PubChem (CID 97439992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).