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

C17H23F3N4O2S — CID 97495956

IUPAC4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCc1nc(CN2CCN(C)C(=O)C23CCN(C(=O)CC(F)(F)F)CC3)cs1
InChIInChI=1S/C17H23F3N4O2S/c1-12-21-13(11-27-12)10-24-8-7-22(2)15(26)16(24)3-5-23(6-4-16)14(25)9-17(18,19)20/h11H,3-10H2,1-2H3
InChIKeyGQIPTPSZNIQIID-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.04
Rot. Bonds3

About 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

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 (PubChem CID 97495956) has the molecular formula C17H23F3N4O2S and a molecular weight of 404.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97495956
Molecular FormulaC17H23F3N4O2S
Molecular Weight404.46 g/mol
Exact Mass404.15
IUPAC Name4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCc1nc(CN2CCN(C)C(=O)C23CCN(C(=O)CC(F)(F)F)CC3)cs1
InChIInChI=1S/C17H23F3N4O2S/c1-12-21-13(11-27-12)10-24-8-7-22(2)15(26)16(24)3-5-23(6-4-16)14(25)9-17(18,19)20/h11H,3-10H2,1-2H3
InChIKeyGQIPTPSZNIQIID-UHFFFAOYSA-N
XLogP2.04
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N,N-dimethylpiperidine-4-carboxamide
CID 53521435
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N,N-dimethylpiperidine-4-carboxamide
CID 53525495
4-Methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propan-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97373386
9-(Cyclopentylmethyl)-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97398761
1,4-Dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495664
1-Ethyl-4-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495888
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-Ethylpiperidin-1-yl)-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone
CID 68260730

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(CN2CCN(C)C(=O)C23CCN(C(=O)CC(F)(F)F)CC3)cs1.
What is the InChIKey of 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?
The InChIKey is GQIPTPSZNIQIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O2S/c1-12-21-13(11-27-12)10-24-8-7-22(2)15(26)16(24)3-5-23(6-4-16)14(25)9-17(18,19)20/h11H,3-10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 404.46 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97495956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).