2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-N-propan-2-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid

C18H25F3N4O4S — CID 155856638

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-N-propan-2-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC3(CCN(C(=O)NC(C)C)C3)CC2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2S.C2HF3O2/c1-11(2)17-15(22)19-5-4-16(9-19)6-14(21)20(10-16)7-13-8-23-12(3)18-13;3-2(4,5)1(6)7/h8,11H,4-7,9-10H2,1-3H3,(H,17,22);(H,6,7)
InChIKeyAECZNKIPPCRGMW-UHFFFAOYSA-N
MW450.48 g/mol
LogP2.63
Rot. Bonds3

About 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-N-propan-2-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-N-propan-2-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155856638) has the molecular formula C18H25F3N4O4S and a molecular weight of 450.48 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-N-propan-2-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-N-propan-2-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155856638
Molecular FormulaC18H25F3N4O4S
Molecular Weight450.48 g/mol
Exact Mass450.15
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-N-propan-2-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC3(CCN(C(=O)NC(C)C)C3)CC2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2S.C2HF3O2/c1-11(2)17-15(22)19-5-4-16(9-19)6-14(21)20(10-16)7-13-8-23-12(3)18-13;3-2(4,5)1(6)7/h8,11H,4-7,9-10H2,1-3H3,(H,17,22);(H,6,7)
InChIKeyAECZNKIPPCRGMW-UHFFFAOYSA-N
XLogP2.63
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155826398
N-cyclopentyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 155826402
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-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
N-cyclopropyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 155851498
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-N-propan-2-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-N-propan-2-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid (CID 155856638) is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-N-propan-2-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-N-propan-2-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-N-propan-2-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid is Cc1nc(CN2CC3(CCN(C(=O)NC(C)C)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]-3-oxo-N-propan-2-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AECZNKIPPCRGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S.C2HF3O2/c1-11(2)17-15(22)19-5-4-16(9-19)6-14(21)20(10-16)7-13-8-23-12(3)18-13;3-2(4,5)1(6)7/h8,11H,4-7,9-10H2,1-3H3,(H,17,22);(H,6,7).
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-N-propan-2-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-N-propan-2-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 450.48 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-N-propan-2-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).