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

C17H26F3N3O5S2 — CID 155849528

IUPACN-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CCC2(CC1)CC(NS(C)(=O)=O)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O3S2.C2HF3O2/c1-12-14(22-11-16-12)10-18-6-4-15(5-7-18)9-13(3-8-21-15)17-23(2,19)20;3-2(4,5)1(6)7/h11,13,17H,3-10H2,1-2H3;(H,6,7)
InChIKeyOKROLXCWTCBBLN-UHFFFAOYSA-N
MW473.54 g/mol
LogP2.15
Rot. Bonds4

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

N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155849528) has the molecular formula C17H26F3N3O5S2 and a molecular weight of 473.54 g/mol. Its IUPAC name is N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155849528
Molecular FormulaC17H26F3N3O5S2
Molecular Weight473.54 g/mol
Exact Mass473.13
IUPAC NameN-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CCC2(CC1)CC(NS(C)(=O)=O)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O3S2.C2HF3O2/c1-12-14(22-11-16-12)10-18-6-4-15(5-7-18)9-13(3-8-21-15)17-23(2,19)20;3-2(4,5)1(6)7/h11,13,17H,3-10H2,1-2H3;(H,6,7)
InChIKeyOKROLXCWTCBBLN-UHFFFAOYSA-N
XLogP2.15
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[[(5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155830034
N-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155854015
N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155855695
N-[[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 155860701
N-[[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155864602
N-[(4S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
CID 98896674
N-[(4R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
CID 98896676
N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
CID 131657756
N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 156000600

Frequently Asked Questions

What is the IUPAC name of N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155849528) is N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1CCC2(CC1)CC(NS(C)(=O)=O)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is OKROLXCWTCBBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S2.C2HF3O2/c1-12-14(22-11-16-12)10-18-6-4-15(5-7-18)9-13(3-8-21-15)17-23(2,19)20;3-2(4,5)1(6)7/h11,13,17H,3-10H2,1-2H3;(H,6,7).
What are the key properties of N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 473.54 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).