4-[(1-phenylbutylamino)methyl]-3H-1,3-thiazol-2-one

C14H18N2OS — CID 106380017

IUPAC4-[(1-phenylbutylamino)methyl]-3H-1,3-thiazol-2-one
SMILESCCCC(NCc1csc(=O)[nH]1)c1ccccc1
InChIInChI=1S/C14H18N2OS/c1-2-6-13(11-7-4-3-5-8-11)15-9-12-10-18-14(17)16-12/h3-5,7-8,10,13,15H,2,6,9H2,1H3,(H,16,17)
InChIKeyLYNHSUWFHMPDDL-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.07
Rot. Bonds6

About 4-[(1-phenylbutylamino)methyl]-3H-1,3-thiazol-2-one

4-[(1-phenylbutylamino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380017) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 4-[(1-phenylbutylamino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(1-phenylbutylamino)methyl]-3H-1,3-thiazol-2-one
PubChem CID106380017
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name4-[(1-phenylbutylamino)methyl]-3H-1,3-thiazol-2-one
SMILESCCCC(NCc1csc(=O)[nH]1)c1ccccc1
InChIInChI=1S/C14H18N2OS/c1-2-6-13(11-7-4-3-5-8-11)15-9-12-10-18-14(17)16-12/h3-5,7-8,10,13,15H,2,6,9H2,1H3,(H,16,17)
InChIKeyLYNHSUWFHMPDDL-UHFFFAOYSA-N
XLogP3.07
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-phenyl-2-(propylamino)ethyl]-3H-1,3-thiazol-2-one
CID 81462998
4-[2-(methylamino)-2-phenylethyl]-3H-1,3-thiazol-2-one
CID 81462911
5-[(1-phenylbutylamino)methyl]thiophene-3-carbonitrile
CID 79545043
4-[(2-methylpentylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380059
4-[(1-ethoxypropan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379693
N-[(2-fluorophenyl)methyl]-1-phenylbutan-1-amine
CID 17156263
2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]pentanoic acid
CID 106382868
N-(3,3-diphenylpropyl)-1-phenylbutan-1-amine
CID 20642754
1-phenyl-N-(pyridin-4-ylmethyl)butan-1-amine;hydrochloride
CID 17155648
N-(1H-imidazol-2-ylmethyl)-1-phenylbutan-1-amine
CID 54976417
N-(2-bromoprop-2-enyl)-1-phenylbutan-1-amine
CID 115717128
4-[(dicyclopropylmethylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379744

Frequently Asked Questions

What is the IUPAC name of 4-[(1-phenylbutylamino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(1-phenylbutylamino)methyl]-3H-1,3-thiazol-2-one (CID 106380017) is 4-[(1-phenylbutylamino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(1-phenylbutylamino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(1-phenylbutylamino)methyl]-3H-1,3-thiazol-2-one is CCCC(NCc1csc(=O)[nH]1)c1ccccc1.
What is the InChIKey of 4-[(1-phenylbutylamino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is LYNHSUWFHMPDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-2-6-13(11-7-4-3-5-8-11)15-9-12-10-18-14(17)16-12/h3-5,7-8,10,13,15H,2,6,9H2,1H3,(H,16,17).
What are the key properties of 4-[(1-phenylbutylamino)methyl]-3H-1,3-thiazol-2-one?
4-[(1-phenylbutylamino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 262.38 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-phenylbutylamino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).