N-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid

C18H25F3N2O5S2 — CID 155856191

IUPACN-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(N[C@@H]1CCO[C@]2(CCN(Cc3ccsc3)C2)C1)C1CC1
InChIInChI=1S/C16H24N2O3S2.C2HF3O2/c19-23(20,15-1-2-15)17-14-3-7-21-16(9-14)5-6-18(12-16)10-13-4-8-22-11-13;3-2(4,5)1(6)7/h4,8,11,14-15,17H,1-3,5-7,9-10,12H2;(H,6,7)/t14-,16-;/m1./s1
InChIKeyOCSJUULRIKBOLX-VNYZMKMESA-N
MW470.54 g/mol
LogP2.59
Rot. Bonds5

About N-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid

N-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155856191) has the molecular formula C18H25F3N2O5S2 and a molecular weight of 470.54 g/mol. Its IUPAC name is N-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155856191
Molecular FormulaC18H25F3N2O5S2
Molecular Weight470.54 g/mol
Exact Mass470.12
IUPAC NameN-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(N[C@@H]1CCO[C@]2(CCN(Cc3ccsc3)C2)C1)C1CC1
InChIInChI=1S/C16H24N2O3S2.C2HF3O2/c19-23(20,15-1-2-15)17-14-3-7-21-16(9-14)5-6-18(12-16)10-13-4-8-22-11-13;3-2(4,5)1(6)7/h4,8,11,14-15,17H,1-3,5-7,9-10,12H2;(H,6,7)/t14-,16-;/m1./s1
InChIKeyOCSJUULRIKBOLX-VNYZMKMESA-N
XLogP2.59
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(5R,9S)-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155824405
N-[[(5R,7S)-2-[(3-methylthiophen-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155824525
N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155824526
N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 155825330
N-[(3R,3aS,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155827616
(5R,9S)-9-pyrrolidin-1-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155828334
N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155830105
N-[[(5R,7S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155833203
(5R,9R)-N,N-diethyl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155833853
(5R,9S)-N,N-diethyl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155837351
N-[(5R,9S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155837387
1,1-dimethyl-3-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid
CID 155837506

Frequently Asked Questions

What is the IUPAC name of N-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid (CID 155856191) is N-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(N[C@@H]1CCO[C@]2(CCN(Cc3ccsc3)C2)C1)C1CC1.
What is the InChIKey of N-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is OCSJUULRIKBOLX-VNYZMKMESA-N. The full InChI is InChI=1S/C16H24N2O3S2.C2HF3O2/c19-23(20,15-1-2-15)17-14-3-7-21-16(9-14)5-6-18(12-16)10-13-4-8-22-11-13;3-2(4,5)1(6)7/h4,8,11,14-15,17H,1-3,5-7,9-10,12H2;(H,6,7)/t14-,16-;/m1./s1.
What are the key properties of N-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
N-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 470.54 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).