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)

C20H29F6N3O6S — CID 155832823

IUPAC2-[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)
SMILESCc1nc(CN2CCOCC3(CCCN(CCO)C3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O2S.2C2HF3O2/c1-14-17-15(10-22-14)9-19-6-8-21-13-16(12-19)3-2-4-18(11-16)5-7-20;2*3-2(4,5)1(6)7/h10,20H,2-9,11-13H2,1H3;2*(H,6,7)
InChIKeyWBUDEOBCQVEJKC-UHFFFAOYSA-N
MW553.52 g/mol
LogP2.62
Rot. Bonds4

About 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)

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) (PubChem CID 155832823) has the molecular formula C20H29F6N3O6S and a molecular weight of 553.52 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name2-[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)
PubChem CID155832823
Molecular FormulaC20H29F6N3O6S
Molecular Weight553.52 g/mol
Exact Mass553.17
IUPAC Name2-[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)
SMILESCc1nc(CN2CCOCC3(CCCN(CCO)C3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O2S.2C2HF3O2/c1-14-17-15(10-22-14)9-19-6-8-21-13-16(12-19)3-2-4-18(11-16)5-7-20;2*3-2(4,5)1(6)7/h10,20H,2-9,11-13H2,1H3;2*(H,6,7)
InChIKeyWBUDEOBCQVEJKC-UHFFFAOYSA-N
XLogP2.62
TPSA123.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.52
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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) 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
2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-10-propyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155833019
4-[[2-(Ethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155838316
1-[2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155840438
2-(2-Methoxyethyl)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155844500

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is Cc1nc(CN2CCOCC3(CCCN(CCO)C3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is WBUDEOBCQVEJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S.2C2HF3O2/c1-14-17-15(10-22-14)9-19-6-8-21-13-16(12-19)3-2-4-18(11-16)5-7-20;2*3-2(4,5)1(6)7/h10,20H,2-9,11-13H2,1H3;2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 553.52 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 155832823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).