2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1-phenylbutan-1-one

C15H18N2OS — CID 62053006

IUPAC2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1-phenylbutan-1-one
SMILESCCC(C(=O)c1ccccc1)N(C)Cc1cscn1
InChIInChI=1S/C15H18N2OS/c1-3-14(15(18)12-7-5-4-6-8-12)17(2)9-13-10-19-11-16-13/h4-8,10-11,14H,3,9H2,1-2H3
InChIKeyPQAYESLMMLKZPD-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.24
Rot. Bonds6

About 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1-phenylbutan-1-one

2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1-phenylbutan-1-one (PubChem CID 62053006) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1-phenylbutan-1-one.

Molecular Properties

Compound Name2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1-phenylbutan-1-one
PubChem CID62053006
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1-phenylbutan-1-one
SMILESCCC(C(=O)c1ccccc1)N(C)Cc1cscn1
InChIInChI=1S/C15H18N2OS/c1-3-14(15(18)12-7-5-4-6-8-12)17(2)9-13-10-19-11-16-13/h4-8,10-11,14H,3,9H2,1-2H3
InChIKeyPQAYESLMMLKZPD-UHFFFAOYSA-N
XLogP3.24
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[methyl(1,3-thiazol-4-ylmethyl)amino]butanoate
CID 64662480
2-[(4-chlorophenyl)methyl-methylamino]-1-phenylbutan-1-one
CID 62037391
N-(2-methoxyphenyl)-2-[methyl(1,3-thiazol-4-ylmethyl)amino]propanamide
CID 47076191
(2S)-2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 94182259
2-[butan-2-yl(1,3-thiazol-4-ylmethyl)amino]acetic acid
CID 60833411
4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzoic acid
CID 54885489
1-N-methyl-1-N-(1,3-thiazol-4-ylmethyl)-1-thiophen-2-ylbutane-1,2-diamine
CID 55021873
2-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]-2-oxoethyl]benzoic acid
CID 115923742
3-methyl-2-[methyl(1,3-thiazol-4-ylmethyl)amino]butanehydrazide
CID 63583188
1-N,2-N-dimethyl-2-N-(1,3-thiazol-4-ylmethyl)propane-1,2-diamine
CID 62426470
1-(3-fluorophenyl)-2-[methyl(1,3-thiazol-4-ylmethyl)amino]ethanone
CID 62052236
2-methyl-3-[methyl(1,3-thiazol-4-ylmethyl)amino]butanehydrazide
CID 79409328

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1-phenylbutan-1-one?
The IUPAC name of 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1-phenylbutan-1-one (CID 62053006) is 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1-phenylbutan-1-one.
What is the SMILES notation for 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1-phenylbutan-1-one?
The canonical SMILES for 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1-phenylbutan-1-one is CCC(C(=O)c1ccccc1)N(C)Cc1cscn1.
What is the InChIKey of 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1-phenylbutan-1-one?
The InChIKey is PQAYESLMMLKZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-3-14(15(18)12-7-5-4-6-8-12)17(2)9-13-10-19-11-16-13/h4-8,10-11,14H,3,9H2,1-2H3.
What are the key properties of 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1-phenylbutan-1-one?
2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1-phenylbutan-1-one has a molecular weight of 274.39 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1-phenylbutan-1-one is sourced from PubChem (CID 62053006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).