3-[benzyl(tert-butyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one

C17H22N2OS — CID 46232155

IUPAC3-[benzyl(tert-butyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one
SMILESCC(C)(C)N(CCC(=O)c1nccs1)Cc1ccccc1
InChIInChI=1S/C17H22N2OS/c1-17(2,3)19(13-14-7-5-4-6-8-14)11-9-15(20)16-18-10-12-21-16/h4-8,10,12H,9,11,13H2,1-3H3
InChIKeyKYFBTKAHJOPZJQ-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.02
Rot. Bonds6

About 3-[benzyl(tert-butyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one

3-[benzyl(tert-butyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one (PubChem CID 46232155) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 3-[benzyl(tert-butyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[benzyl(tert-butyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one
PubChem CID46232155
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name3-[benzyl(tert-butyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one
SMILESCC(C)(C)N(CCC(=O)c1nccs1)Cc1ccccc1
InChIInChI=1S/C17H22N2OS/c1-17(2,3)19(13-14-7-5-4-6-8-14)11-9-15(20)16-18-10-12-21-16/h4-8,10,12H,9,11,13H2,1-3H3
InChIKeyKYFBTKAHJOPZJQ-UHFFFAOYSA-N
XLogP4.02
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(tert-butyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one?
The IUPAC name of 3-[benzyl(tert-butyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one (CID 46232155) is 3-[benzyl(tert-butyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one.
What is the SMILES notation for 3-[benzyl(tert-butyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one?
The canonical SMILES for 3-[benzyl(tert-butyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one is CC(C)(C)N(CCC(=O)c1nccs1)Cc1ccccc1.
What is the InChIKey of 3-[benzyl(tert-butyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one?
The InChIKey is KYFBTKAHJOPZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-17(2,3)19(13-14-7-5-4-6-8-14)11-9-15(20)16-18-10-12-21-16/h4-8,10,12H,9,11,13H2,1-3H3.
What are the key properties of 3-[benzyl(tert-butyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one?
3-[benzyl(tert-butyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one has a molecular weight of 302.44 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(tert-butyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one is sourced from PubChem (CID 46232155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).