10-cyclopropylsulfonyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid

C18H25F3N2O5S2 — CID 155834780

IUPAC10-cyclopropylsulfonyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCOCC2(CCN(Cc3cccs3)C2)C1
InChIInChI=1S/C16H24N2O3S2.C2HF3O2/c19-23(20,15-3-4-15)18-7-8-21-13-16(12-18)5-6-17(11-16)10-14-2-1-9-22-14;3-2(4,5)1(6)7/h1-2,9,15H,3-8,10-13H2;(H,6,7)
InChIKeyYRWNVIORHJPWCU-UHFFFAOYSA-N
MW470.54 g/mol
LogP2.40
Rot. Bonds4

About 10-cyclopropylsulfonyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid

10-cyclopropylsulfonyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155834780) has the molecular formula C18H25F3N2O5S2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 10-cyclopropylsulfonyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name10-cyclopropylsulfonyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
PubChem CID155834780
Molecular FormulaC18H25F3N2O5S2
Molecular Weight470.54 g/mol
Exact Mass470.12
IUPAC Name10-cyclopropylsulfonyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCOCC2(CCN(Cc3cccs3)C2)C1
InChIInChI=1S/C16H24N2O3S2.C2HF3O2/c19-23(20,15-3-4-15)18-7-8-21-13-16(12-18)5-6-17(11-16)10-14-2-1-9-22-14;3-2(4,5)1(6)7/h1-2,9,15H,3-8,10-13H2;(H,6,7)
InChIKeyYRWNVIORHJPWCU-UHFFFAOYSA-N
XLogP2.40
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(pyridin-3-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171689920
8-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155845848
(5R)-10-cyclopropylsulfonyl-2-(furan-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472187
2-cyclopropylsulfonyl-11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155853538
pyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone
CID 118743387
11-pyrazin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155841525
(5S)-10-[(3R)-oxolan-3-yl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472205
2-methoxy-1-[(5S)-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone
CID 97472208
N-methyl-2-[2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide
CID 131656424
morpholin-4-yl-[2-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155829085
3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155839283
thiophen-3-yl-[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155829071

Frequently Asked Questions

What is the IUPAC name of 10-cyclopropylsulfonyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 10-cyclopropylsulfonyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (CID 155834780) is 10-cyclopropylsulfonyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 10-cyclopropylsulfonyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 10-cyclopropylsulfonyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCOCC2(CCN(Cc3cccs3)C2)C1.
What is the InChIKey of 10-cyclopropylsulfonyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is YRWNVIORHJPWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S2.C2HF3O2/c19-23(20,15-3-4-15)18-7-8-21-13-16(12-18)5-6-17(11-16)10-14-2-1-9-22-14;3-2(4,5)1(6)7/h1-2,9,15H,3-8,10-13H2;(H,6,7).
What are the key properties of 10-cyclopropylsulfonyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
10-cyclopropylsulfonyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 470.54 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-cyclopropylsulfonyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).