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

C16H19F6N3O5S — CID 155863207

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CC3(CCNC3)CC2=O)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3OS.2C2HF3O2/c1-9-14-10(6-17-9)5-15-8-12(4-11(15)16)2-3-13-7-12;2*3-2(4,5)1(6)7/h6,13H,2-5,7-8H2,1H3;2*(H,6,7)
InChIKeyKHZKDDLVJKWBQJ-UHFFFAOYSA-N
MW479.40 g/mol
LogP2.43
Rot. Bonds2

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

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155863207) has the molecular formula C16H19F6N3O5S and a molecular weight of 479.40 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155863207
Molecular FormulaC16H19F6N3O5S
Molecular Weight479.40 g/mol
Exact Mass479.09
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CC3(CCNC3)CC2=O)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3OS.2C2HF3O2/c1-9-14-10(6-17-9)5-15-8-12(4-11(15)16)2-3-13-7-12;2*3-2(4,5)1(6)7/h6,13H,2-5,7-8H2,1H3;2*(H,6,7)
InChIKeyKHZKDDLVJKWBQJ-UHFFFAOYSA-N
XLogP2.43
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3aS,6aS)-N-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023012
(3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-N-propan-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127023520
(2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 127023931
N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63710931
N-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155826398
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,N-dimethyl-2-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155832911
9-[(2-Methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155833871
N-cyclopropyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155840535
(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155843620
8-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155845691
2,7-Bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155847202

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid) (CID 155863207) is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CC3(CCNC3)CC2=O)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KHZKDDLVJKWBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS.2C2HF3O2/c1-9-14-10(6-17-9)5-15-8-12(4-11(15)16)2-3-13-7-12;2*3-2(4,5)1(6)7/h6,13H,2-5,7-8H2,1H3;2*(H,6,7).
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)?
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 479.40 g/mol, XLogP of 2.43, 2 rotatable bonds, 3 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]-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155863207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).