4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propan-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one

C17H28N4OS — CID 97373386

IUPAC4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propan-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCc1nc(CN2CCN(C)C(=O)C23CCN(C(C)C)CC3)cs1
InChIInChI=1S/C17H28N4OS/c1-13(2)20-7-5-17(6-8-20)16(22)19(4)9-10-21(17)11-15-12-23-14(3)18-15/h12-13H,5-11H2,1-4H3
InChIKeyBLGRQFKBMMKQQO-UHFFFAOYSA-N
MW336.51 g/mol
LogP1.97
Rot. Bonds3

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

4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propan-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97373386) has the molecular formula C17H28N4OS and a molecular weight of 336.51 g/mol. Its IUPAC name is 4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propan-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propan-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97373386
Molecular FormulaC17H28N4OS
Molecular Weight336.51 g/mol
Exact Mass336.20
IUPAC Name4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propan-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCc1nc(CN2CCN(C)C(=O)C23CCN(C(C)C)CC3)cs1
InChIInChI=1S/C17H28N4OS/c1-13(2)20-7-5-17(6-8-20)16(22)19(4)9-10-21(17)11-15-12-23-14(3)18-15/h12-13H,5-11H2,1-4H3
InChIKeyBLGRQFKBMMKQQO-UHFFFAOYSA-N
XLogP1.97
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.51
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
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
(5R,9R)-2-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one
CID 124817310
2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole
CID 18738458
(3aS,6aR)-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 98778785
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
4-methyl-2-[2-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-1H-pyrimidin-6-one
CID 137178662
ethane;2-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-thiazole
CID 143966374
5,5-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-diazinane-2,4,6-trione
CID 112599943
8-[(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 97449825
(5R)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-prop-2-enyl-2,9-diazaspiro[4.5]decan-1-one
CID 97489971
9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-prop-2-enyl-2,9-diazaspiro[4.5]decan-1-one
CID 131650844

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propan-2-yl-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-propan-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97373386) is 4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one is Cc1nc(CN2CCN(C)C(=O)C23CCN(C(C)C)CC3)cs1.
What is the InChIKey of 4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propan-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is BLGRQFKBMMKQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4OS/c1-13(2)20-7-5-17(6-8-20)16(22)19(4)9-10-21(17)11-15-12-23-14(3)18-15/h12-13H,5-11H2,1-4H3.
What are the key properties of 4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propan-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one?
4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propan-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 336.51 g/mol, XLogP of 1.97, 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-propan-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97373386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).