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

C19H24F3N3O5S — CID 155836380

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxolane-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CCN(C(=O)C4CCOC4)C3)C2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3O3S.C2HF3O2/c1-12-18-14(10-24-12)8-19-5-3-17(16(19)22)4-6-20(11-17)15(21)13-2-7-23-9-13;3-2(4,5)1(6)7/h10,13H,2-9,11H2,1H3;(H,6,7)
InChIKeyRZHLXHWBNXMODX-UHFFFAOYSA-N
MW463.48 g/mol
LogP2.07
Rot. Bonds3

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

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxolane-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155836380) has the molecular formula C19H24F3N3O5S and a molecular weight of 463.48 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxolane-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxolane-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155836380
Molecular FormulaC19H24F3N3O5S
Molecular Weight463.48 g/mol
Exact Mass463.14
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxolane-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CCN(C(=O)C4CCOC4)C3)C2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3O3S.C2HF3O2/c1-12-18-14(10-24-12)8-19-5-3-17(16(19)22)4-6-20(11-17)15(21)13-2-7-23-9-13;3-2(4,5)1(6)7/h10,13H,2-9,11H2,1H3;(H,6,7)
InChIKeyRZHLXHWBNXMODX-UHFFFAOYSA-N
XLogP2.07
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolan-3-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127021579
(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
[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
[(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
4-Methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(oxolane-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155827856
7-(3-Hydroxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155828793
N-[[(3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
CID 155830228
(3aR,6aR)-N-(2-methoxyethyl)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155831613
[(3aR,6aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155838001
[(3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842242

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxolane-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxolane-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 155836380) is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxolane-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxolane-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxolane-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCC3(CCN(C(=O)C4CCOC4)C3)C2=O)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxolane-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is RZHLXHWBNXMODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S.C2HF3O2/c1-12-18-14(10-24-12)8-19-5-3-17(16(19)22)4-6-20(11-17)15(21)13-2-7-23-9-13;3-2(4,5)1(6)7/h10,13H,2-9,11H2,1H3;(H,6,7).
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxolane-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(oxolane-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 463.48 g/mol, XLogP of 2.07, 3 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-(oxolane-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).