2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

C20H28F3N3O4S — CID 155854611

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC3(CCN(CC4CCOCC4)C3)CC2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.C2HF3O2/c1-14-19-16(11-24-14)10-21-13-18(8-17(21)22)4-5-20(12-18)9-15-2-6-23-7-3-15;3-2(4,5)1(6)7/h11,15H,2-10,12-13H2,1H3;(H,6,7)
InChIKeyBBLPVCBCEKYXPC-UHFFFAOYSA-N
MW463.52 g/mol
LogP2.94
Rot. Bonds4

About 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155854611) has the molecular formula C20H28F3N3O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155854611
Molecular FormulaC20H28F3N3O4S
Molecular Weight463.52 g/mol
Exact Mass463.18
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC3(CCN(CC4CCOCC4)C3)CC2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.C2HF3O2/c1-14-19-16(11-24-14)10-21-13-18(8-17(21)22)4-5-20(12-18)9-15-2-6-23-7-3-15;3-2(4,5)1(6)7/h11,15H,2-10,12-13H2,1H3;(H,6,7)
InChIKeyBBLPVCBCEKYXPC-UHFFFAOYSA-N
XLogP2.94
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97378404
8-(2-Methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118745980
(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxan-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127021435
(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127023112
(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127023846
N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-(5-oxooxolan-3-yl)acetamide
CID 128991461
N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-[(3R)-5-oxooxolan-3-yl]acetamide
CID 129536367
N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-[(3S)-5-oxooxolan-3-yl]acetamide
CID 129536368
[10,10-Difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(oxolan-3-yl)methanone
CID 131691168
2-(2-Methoxyethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155823594
[(3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155824315
[2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827107

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 155854611) is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CC3(CCN(CC4CCOCC4)C3)CC2=O)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is BBLPVCBCEKYXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S.C2HF3O2/c1-14-19-16(11-24-14)10-21-13-18(8-17(21)22)4-5-20(12-18)9-15-2-6-23-7-3-15;3-2(4,5)1(6)7/h11,15H,2-10,12-13H2,1H3;(H,6,7).
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 463.52 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).