10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C22H31F6N3O6S — CID 155849274

IUPAC10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCOCC3(CCN(C4CCOCC4)C3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O2S.2C2HF3O2/c1-15-19-16(11-24-15)10-20-6-9-23-14-18(12-20)4-5-21(13-18)17-2-7-22-8-3-17;2*3-2(4,5)1(6)7/h11,17H,2-10,12-14H2,1H3;2*(H,6,7)
InChIKeyKWHNJCWVUADTSW-UHFFFAOYSA-N
MW579.56 g/mol
LogP3.42
Rot. Bonds3

About 10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155849274) has the molecular formula C22H31F6N3O6S and a molecular weight of 579.56 g/mol. Its IUPAC name is 10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155849274
Molecular FormulaC22H31F6N3O6S
Molecular Weight579.56 g/mol
Exact Mass579.18
IUPAC Name10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCOCC3(CCN(C4CCOCC4)C3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O2S.2C2HF3O2/c1-15-19-16(11-24-15)10-20-6-9-23-14-18(12-20)4-5-21(13-18)17-2-7-22-8-3-17;2*3-2(4,5)1(6)7/h11,17H,2-10,12-14H2,1H3;2*(H,6,7)
InChIKeyKWHNJCWVUADTSW-UHFFFAOYSA-N
XLogP3.42
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.56
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

1-[3-(Methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118742784
4-[[8-Ethyl-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745718
4-[[8-(Cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745720
4-[[3-(Methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745723
4-[[8-(Cyclobutylmethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155824950
4-(Cyclopropylmethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155825549
2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-10-(oxolan-3-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155826572
2-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 155827662
(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(oxan-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155831441
2-Methyl-4-[[2-(oxan-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155831894
7-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155832761
2-[11-[(2-Methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 155832823

Frequently Asked Questions

What is the IUPAC name of 10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155849274) is 10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCOCC3(CCN(C4CCOCC4)C3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KWHNJCWVUADTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S.2C2HF3O2/c1-15-19-16(11-24-15)10-20-6-9-23-14-18(12-20)4-5-21(13-18)17-2-7-22-8-3-17;2*3-2(4,5)1(6)7/h11,17H,2-10,12-14H2,1H3;2*(H,6,7).
What are the key properties of 10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 579.56 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155849274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).