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)

C21H29F6N3O6S — CID 155825549

IUPAC4-(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)
SMILESCc1nc(CN2CCOCC3(C2)CN(CC2CC2)CCO3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2S.2C2HF3O2/c1-14-18-16(10-23-14)9-20-4-6-21-13-17(12-20)11-19(5-7-22-17)8-15-2-3-15;2*3-2(4,5)1(6)7/h10,15H,2-9,11-13H2,1H3;2*(H,6,7)
InChIKeyKCFQTBJJAXOIIK-UHFFFAOYSA-N
MW565.53 g/mol
LogP3.03
Rot. Bonds4

About 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)

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) (PubChem CID 155825549) has the molecular formula C21H29F6N3O6S and a molecular weight of 565.53 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name4-(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)
PubChem CID155825549
Molecular FormulaC21H29F6N3O6S
Molecular Weight565.53 g/mol
Exact Mass565.17
IUPAC Name4-(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)
SMILESCc1nc(CN2CCOCC3(C2)CN(CC2CC2)CCO3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2S.2C2HF3O2/c1-14-18-16(10-23-14)9-20-4-6-21-13-17(12-20)11-19(5-7-22-17)8-15-2-3-15;2*3-2(4,5)1(6)7/h10,15H,2-9,11-13H2,1H3;2*(H,6,7)
InChIKeyKCFQTBJJAXOIIK-UHFFFAOYSA-N
XLogP3.03
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.53
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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) with MolForge

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Related Compounds

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-[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
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
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
(5aS,8aS)-4-(cyclopropylmethyl)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 155845796
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
1-(Cyclopropylmethyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155850766
1-[4-[(2-Methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155854946
2-Methoxy-1-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155856871
4-(Cyclopropylmethyl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 155869566
2-[8-[(2-Methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanol
CID 131648337
(6S)-4-(cyclopropylmethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97495082

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is Cc1nc(CN2CCOCC3(C2)CN(CC2CC2)CCO3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is KCFQTBJJAXOIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S.2C2HF3O2/c1-14-18-16(10-23-14)9-20-4-6-21-13-17(12-20)11-19(5-7-22-17)8-15-2-3-15;2*3-2(4,5)1(6)7/h10,15H,2-9,11-13H2,1H3;2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 565.53 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 155825549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).