4-[[(1-butan-2-ylpyrazol-3-yl)methylamino]methyl]-3H-1,3-thiazol-2-one

C12H18N4OS — CID 106380861

IUPAC4-[[(1-butan-2-ylpyrazol-3-yl)methylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCCC(C)n1ccc(CNCc2csc(=O)[nH]2)n1
InChIInChI=1S/C12H18N4OS/c1-3-9(2)16-5-4-10(15-16)6-13-7-11-8-18-12(17)14-11/h4-5,8-9,13H,3,6-7H2,1-2H3,(H,14,17)
InChIKeyQLVYDIZMJRZONF-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.89
Rot. Bonds6

About 4-[[(1-butan-2-ylpyrazol-3-yl)methylamino]methyl]-3H-1,3-thiazol-2-one

4-[[(1-butan-2-ylpyrazol-3-yl)methylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380861) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-[[(1-butan-2-ylpyrazol-3-yl)methylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(1-butan-2-ylpyrazol-3-yl)methylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106380861
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name4-[[(1-butan-2-ylpyrazol-3-yl)methylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCCC(C)n1ccc(CNCc2csc(=O)[nH]2)n1
InChIInChI=1S/C12H18N4OS/c1-3-9(2)16-5-4-10(15-16)6-13-7-11-8-18-12(17)14-11/h4-5,8-9,13H,3,6-7H2,1-2H3,(H,14,17)
InChIKeyQLVYDIZMJRZONF-UHFFFAOYSA-N
XLogP1.89
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylpropan-1-amine
CID 64801963
2-[(1-butan-2-ylpyrazol-3-yl)methylamino]acetamide
CID 64801986
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylprop-2-en-1-amine
CID 114616836
4-[(1,3-thiazol-4-ylmethylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380405
4-[(1-butan-2-ylpyrazol-3-yl)methylamino]-3-methylbutan-1-ol
CID 66091379
4-[[(2-amino-3-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106381832
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 64800314
1-(1-butan-2-ylpyrazol-3-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]methanamine
CID 64800108
4-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 114181229
4-[[(4-imidazol-1-ylphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106379934
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-(2-methoxyethoxy)ethanamine
CID 64799338
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-cyclopentylethanamine
CID 64801820

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-butan-2-ylpyrazol-3-yl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(1-butan-2-ylpyrazol-3-yl)methylamino]methyl]-3H-1,3-thiazol-2-one (CID 106380861) is 4-[[(1-butan-2-ylpyrazol-3-yl)methylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(1-butan-2-ylpyrazol-3-yl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(1-butan-2-ylpyrazol-3-yl)methylamino]methyl]-3H-1,3-thiazol-2-one is CCC(C)n1ccc(CNCc2csc(=O)[nH]2)n1.
What is the InChIKey of 4-[[(1-butan-2-ylpyrazol-3-yl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is QLVYDIZMJRZONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-3-9(2)16-5-4-10(15-16)6-13-7-11-8-18-12(17)14-11/h4-5,8-9,13H,3,6-7H2,1-2H3,(H,14,17).
What are the key properties of 4-[[(1-butan-2-ylpyrazol-3-yl)methylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[(1-butan-2-ylpyrazol-3-yl)methylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 266.37 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-butan-2-ylpyrazol-3-yl)methylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).