2-methyl-N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid

C20H30F3N3O4S — CID 155834483

IUPAC2-methyl-N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CCC2(CCOCC2NC(=O)C(C)C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O2S.C2HF3O2/c1-13(2)17(22)20-16-11-23-9-6-18(16)4-7-21(8-5-18)10-15-14(3)19-12-24-15;3-2(4,5)1(6)7/h12-13,16H,4-11H2,1-3H3,(H,20,22);(H,6,7)
InChIKeyTVGVNOKYZMXFEU-UHFFFAOYSA-N
MW465.54 g/mol
LogP3.23
Rot. Bonds4

About 2-methyl-N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid

2-methyl-N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 155834483) has the molecular formula C20H30F3N3O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is 2-methyl-N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID155834483
Molecular FormulaC20H30F3N3O4S
Molecular Weight465.54 g/mol
Exact Mass465.19
IUPAC Name2-methyl-N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CCC2(CCOCC2NC(=O)C(C)C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O2S.C2HF3O2/c1-13(2)17(22)20-16-11-23-9-6-18(16)4-7-21(8-5-18)10-15-14(3)19-12-24-15;3-2(4,5)1(6)7/h12-13,16H,4-11H2,1-3H3,(H,20,22);(H,6,7)
InChIKeyTVGVNOKYZMXFEU-UHFFFAOYSA-N
XLogP3.23
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid (CID 155834483) is 2-methyl-N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1CCC2(CCOCC2NC(=O)C(C)C)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is TVGVNOKYZMXFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S.C2HF3O2/c1-13(2)17(22)20-16-11-23-9-6-18(16)4-7-21(8-5-18)10-15-14(3)19-12-24-15;3-2(4,5)1(6)7/h12-13,16H,4-11H2,1-3H3,(H,20,22);(H,6,7).
What are the key properties of 2-methyl-N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid?
2-methyl-N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 465.54 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).