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

C19H26F3N5O4S — CID 155851498

IUPACN-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
SMILESCc1nc(CN2CCNC(=O)C23CCN(C(=O)NC2CC2)CC3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5O2S.C2HF3O2/c1-12-19-14(11-25-12)10-22-9-6-18-15(23)17(22)4-7-21(8-5-17)16(24)20-13-2-3-13;3-2(4,5)1(6)7/h11,13H,2-10H2,1H3,(H,18,23)(H,20,24);(H,6,7)
InChIKeyXMSUTBIPPBGZMC-UHFFFAOYSA-N
MW477.51 g/mol
LogP1.72
Rot. Bonds3

About 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

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 (PubChem CID 155851498) has the molecular formula C19H26F3N5O4S and a molecular weight of 477.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID155851498
Molecular FormulaC19H26F3N5O4S
Molecular Weight477.51 g/mol
Exact Mass477.17
IUPAC NameN-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
SMILESCc1nc(CN2CCNC(=O)C23CCN(C(=O)NC2CC2)CC3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5O2S.C2HF3O2/c1-12-19-14(11-25-12)10-22-9-6-18-15(23)17(22)4-7-21(8-5-17)16(24)20-13-2-3-13;3-2(4,5)1(6)7/h11,13H,2-10H2,1H3,(H,18,23)(H,20,24);(H,6,7)
InChIKeyXMSUTBIPPBGZMC-UHFFFAOYSA-N
XLogP1.72
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1,4-dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
CID 118747161
1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155834789
N-cyclopentyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
CID 38204358
9-(1,3-benzodioxole-5-carbonyl)-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155851531
(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
(3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155845426
N-cyclohexyl-4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]piperazine-1-carboxamide
CID 56514845
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(5-oxaspiro[3.5]nonan-8-yl)-1,4-diazepane-1-carboxamide
CID 127610374
2-methyl-4-[[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 171689843
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
(3aS,4R,7aS)-N-cyclobutyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155824012
2-[(3aS,6aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)
CID 127023744

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(CN2CCNC(=O)C23CCN(C(=O)NC2CC2)CC3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is XMSUTBIPPBGZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2S.C2HF3O2/c1-12-19-14(11-25-12)10-22-9-6-18-15(23)17(22)4-7-21(8-5-17)16(24)20-13-2-3-13;3-2(4,5)1(6)7/h11,13H,2-10H2,1H3,(H,18,23)(H,20,24);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 477.51 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155851498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).