N-[8-[(3,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C24H29F3N2O4S — CID 155843030

IUPACN-[8-[(3,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CC2)CC(NC(=O)c2cccs2)CO3)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N2O2S.C2HF3O2/c1-16-5-6-18(12-17(16)2)14-24-9-7-22(8-10-24)13-19(15-26-22)23-21(25)20-4-3-11-27-20;3-2(4,5)1(6)7/h3-6,11-12,19H,7-10,13-15H2,1-2H3,(H,23,25);(H,6,7)
InChIKeyAMCHETRFVHTZOK-UHFFFAOYSA-N
MW498.57 g/mol
LogP4.55
Rot. Bonds4

About N-[8-[(3,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[8-[(3,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155843030) has the molecular formula C24H29F3N2O4S and a molecular weight of 498.57 g/mol. Its IUPAC name is N-[8-[(3,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[8-[(3,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155843030
Molecular FormulaC24H29F3N2O4S
Molecular Weight498.57 g/mol
Exact Mass498.18
IUPAC NameN-[8-[(3,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CC2)CC(NC(=O)c2cccs2)CO3)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N2O2S.C2HF3O2/c1-16-5-6-18(12-17(16)2)14-24-9-7-22(8-10-24)13-19(15-26-22)23-21(25)20-4-3-11-27-20;3-2(4,5)1(6)7/h3-6,11-12,19H,7-10,13-15H2,1-2H3,(H,23,25);(H,6,7)
InChIKeyAMCHETRFVHTZOK-UHFFFAOYSA-N
XLogP4.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[8-(furan-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155843037
N-[8-(furan-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide
CID 131662425
N-(6-methylpyridazin-3-yl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171686063
N-[(3S)-8-[(4-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide
CID 97487879
N-[(3R)-8-[(3,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide
CID 97487885
(3R)-8-[(3,4-dimethylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane
CID 97487653
8-[(1-methylimidazol-2-yl)methyl]-N-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155837965
6-[[3-(cyclopropylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]naphthalene-2-carboxylic acid
CID 146475853
8-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155834145
N-[(3R)-1-oxaspiro[4.4]nonan-3-yl]-4-(piperidin-1-ylmethyl)benzamide
CID 97209452
2-methyl-N-[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide
CID 118745549
N-[9-[(3-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155853896

Frequently Asked Questions

What is the IUPAC name of N-[8-[(3,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[8-[(3,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155843030) is N-[8-[(3,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[8-[(3,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[8-[(3,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCC3(CC2)CC(NC(=O)c2cccs2)CO3)cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-[8-[(3,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AMCHETRFVHTZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S.C2HF3O2/c1-16-5-6-18(12-17(16)2)14-24-9-7-22(8-10-24)13-19(15-26-22)23-21(25)20-4-3-11-27-20;3-2(4,5)1(6)7/h3-6,11-12,19H,7-10,13-15H2,1-2H3,(H,23,25);(H,6,7).
What are the key properties of N-[8-[(3,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[8-[(3,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 498.57 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[(3,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).