9-cyclopropylsulfonyl-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid

C19H27F3N4O5S2 — CID 155828738

IUPAC9-cyclopropylsulfonyl-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCN(C)C3(CCN(S(=O)(=O)C4CC4)CC3)C2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3S2.C2HF3O2/c1-13-18-14(12-25-13)11-20-10-9-19(2)17(16(20)22)5-7-21(8-6-17)26(23,24)15-3-4-15;3-2(4,5)1(6)7/h12,15H,3-11H2,1-2H3;(H,6,7)
InChIKeyGQHKFBXCQPEKCP-UHFFFAOYSA-N
MW512.58 g/mol
LogP1.69
Rot. Bonds4

About 9-cyclopropylsulfonyl-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid

9-cyclopropylsulfonyl-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155828738) has the molecular formula C19H27F3N4O5S2 and a molecular weight of 512.58 g/mol. Its IUPAC name is 9-cyclopropylsulfonyl-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-cyclopropylsulfonyl-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
PubChem CID155828738
Molecular FormulaC19H27F3N4O5S2
Molecular Weight512.58 g/mol
Exact Mass512.14
IUPAC Name9-cyclopropylsulfonyl-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCN(C)C3(CCN(S(=O)(=O)C4CC4)CC3)C2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3S2.C2HF3O2/c1-13-18-14(12-25-13)11-20-10-9-19(2)17(16(20)22)5-7-21(8-6-17)26(23,24)15-3-4-15;3-2(4,5)1(6)7/h12,15H,3-11H2,1-2H3;(H,6,7)
InChIKeyGQHKFBXCQPEKCP-UHFFFAOYSA-N
XLogP1.69
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-Methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propanoyl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495955
4-Methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propan-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118744416
1-Ethyl-4-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118744417
4-Methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propanoyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118744421
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
4-Methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495956
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
9-(Cyclopropylmethyl)-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155830471
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-Methoxyacetyl)-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155833787
4-(2-Hydroxyethyl)-1-methyl-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 155835899
1-Methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(oxan-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155838138

Frequently Asked Questions

What is the IUPAC name of 9-cyclopropylsulfonyl-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-cyclopropylsulfonyl-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (CID 155828738) is 9-cyclopropylsulfonyl-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-cyclopropylsulfonyl-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-cyclopropylsulfonyl-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCN(C)C3(CCN(S(=O)(=O)C4CC4)CC3)C2=O)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-cyclopropylsulfonyl-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is GQHKFBXCQPEKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S2.C2HF3O2/c1-13-18-14(12-25-13)11-20-10-9-19(2)17(16(20)22)5-7-21(8-6-17)26(23,24)15-3-4-15;3-2(4,5)1(6)7/h12,15H,3-11H2,1-2H3;(H,6,7).
What are the key properties of 9-cyclopropylsulfonyl-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
9-cyclopropylsulfonyl-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 512.58 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropylsulfonyl-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).