3-ethyl-N,N-dimethyl-4-oxo-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid

C22H32F3N5O4S — CID 155850112

IUPAC3-ethyl-N,N-dimethyl-4-oxo-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(CN(C(=O)N(C)C)CC23CCN(Cc2nccs2)CC3)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N5O2S.C2HF3O2/c1-4-24-11-7-20(17(24)26)15-25(18(27)22(2)3)14-19(20)5-9-23(10-6-19)13-16-21-8-12-28-16;3-2(4,5)1(6)7/h8,12H,4-7,9-11,13-15H2,1-3H3;(H,6,7)
InChIKeyRRZBVRAYUGSOCQ-UHFFFAOYSA-N
MW519.59 g/mol
LogP2.59
Rot. Bonds3

About 3-ethyl-N,N-dimethyl-4-oxo-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid

3-ethyl-N,N-dimethyl-4-oxo-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155850112) has the molecular formula C22H32F3N5O4S and a molecular weight of 519.59 g/mol. Its IUPAC name is 3-ethyl-N,N-dimethyl-4-oxo-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-ethyl-N,N-dimethyl-4-oxo-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155850112
Molecular FormulaC22H32F3N5O4S
Molecular Weight519.59 g/mol
Exact Mass519.21
IUPAC Name3-ethyl-N,N-dimethyl-4-oxo-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(CN(C(=O)N(C)C)CC23CCN(Cc2nccs2)CC3)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N5O2S.C2HF3O2/c1-4-24-11-7-20(17(24)26)15-25(18(27)22(2)3)14-19(20)5-9-23(10-6-19)13-16-21-8-12-28-16;3-2(4,5)1(6)7/h8,12H,4-7,9-11,13-15H2,1-3H3;(H,6,7)
InChIKeyRRZBVRAYUGSOCQ-UHFFFAOYSA-N
XLogP2.59
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-ethyl-N,N-dimethyl-4-oxo-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N,N-dimethyl-4-oxo-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-ethyl-N,N-dimethyl-4-oxo-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid (CID 155850112) is 3-ethyl-N,N-dimethyl-4-oxo-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-ethyl-N,N-dimethyl-4-oxo-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-ethyl-N,N-dimethyl-4-oxo-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid is CCN1CCC2(CN(C(=O)N(C)C)CC23CCN(Cc2nccs2)CC3)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-ethyl-N,N-dimethyl-4-oxo-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RRZBVRAYUGSOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2S.C2HF3O2/c1-4-24-11-7-20(17(24)26)15-25(18(27)22(2)3)14-19(20)5-9-23(10-6-19)13-16-21-8-12-28-16;3-2(4,5)1(6)7/h8,12H,4-7,9-11,13-15H2,1-3H3;(H,6,7).
What are the key properties of 3-ethyl-N,N-dimethyl-4-oxo-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid?
3-ethyl-N,N-dimethyl-4-oxo-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 519.59 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N,N-dimethyl-4-oxo-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).