2-methyl-N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid

C18H26F3N3O4S — CID 155831559

IUPAC2-methyl-N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)NC1COC2(CCN(Cc3nccs3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O2S.C2HF3O2/c1-12(2)15(20)18-13-9-16(21-11-13)3-6-19(7-4-16)10-14-17-5-8-22-14;3-2(4,5)1(6)7/h5,8,12-13H,3-4,6-7,9-11H2,1-2H3,(H,18,20);(H,6,7)
InChIKeyMNFLNTZUEAXOKM-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.67
Rot. Bonds4

About 2-methyl-N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid

2-methyl-N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 155831559) has the molecular formula C18H26F3N3O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-methyl-N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID155831559
Molecular FormulaC18H26F3N3O4S
Molecular Weight437.48 g/mol
Exact Mass437.16
IUPAC Name2-methyl-N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)NC1COC2(CCN(Cc3nccs3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O2S.C2HF3O2/c1-12(2)15(20)18-13-9-16(21-11-13)3-6-19(7-4-16)10-14-17-5-8-22-14;3-2(4,5)1(6)7/h5,8,12-13H,3-4,6-7,9-11H2,1-2H3,(H,18,20);(H,6,7)
InChIKeyMNFLNTZUEAXOKM-UHFFFAOYSA-N
XLogP2.67
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4,5-Dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743672
4-(Cyclopropylmethyl)-5-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744209
N,N-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 118745958
(2R,3aS,7aS)-N-methyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127022977
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127023154
(3aS,4R,7aS)-N-(2-methoxyethyl)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023363
3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 155823612
(3aS,4R,7aS)-N-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155824636
(2R,3aS,7aS)-N-cyclopropyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155825010
N-[9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155826109
(4R,4aS,8aR)-N-(2-methoxyethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155827993
N-propan-2-yl-9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155828139

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid (CID 155831559) is 2-methyl-N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid is CC(C)C(=O)NC1COC2(CCN(Cc3nccs3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is MNFLNTZUEAXOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S.C2HF3O2/c1-12(2)15(20)18-13-9-16(21-11-13)3-6-19(7-4-16)10-14-17-5-8-22-14;3-2(4,5)1(6)7/h5,8,12-13H,3-4,6-7,9-11H2,1-2H3,(H,18,20);(H,6,7).
What are the key properties of 2-methyl-N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid?
2-methyl-N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 437.48 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).