3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzamide

C16H21N3OS — CID 115591998

IUPAC3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzamide
SMILESCC(C)(C)c1nc(CNCc2cccc(C(N)=O)c2)cs1
InChIInChI=1S/C16H21N3OS/c1-16(2,3)15-19-13(10-21-15)9-18-8-11-5-4-6-12(7-11)14(17)20/h4-7,10,18H,8-9H2,1-3H3,(H2,17,20)
InChIKeyBJHWFUCFHYYKIX-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.83
Rot. Bonds5

About 3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzamide

3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzamide (PubChem CID 115591998) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzamide.

Molecular Properties

Compound Name3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzamide
PubChem CID115591998
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzamide
SMILESCC(C)(C)c1nc(CNCc2cccc(C(N)=O)c2)cs1
InChIInChI=1S/C16H21N3OS/c1-16(2,3)15-19-13(10-21-15)9-18-8-11-5-4-6-12(7-11)14(17)20/h4-7,10,18H,8-9H2,1-3H3,(H2,17,20)
InChIKeyBJHWFUCFHYYKIX-UHFFFAOYSA-N
XLogP2.83
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylmethanamine
CID 115586423
N-[3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]butanamide
CID 47056457
1-(3-bromophenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]methanamine
CID 115597102
4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzoic acid
CID 120509449
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine
CID 115586619
3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2-methylbenzamide
CID 115686050
3-[(1,3-thiazol-5-ylmethylamino)methyl]benzamide
CID 55109901
3-[[2-(tert-butylamino)ethylamino]methyl]benzamide
CID 107444865
3-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzamide
CID 43664759
3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzamide
CID 55138482
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[(S)-methylsulfinyl]methyl]aniline
CID 97236765
3-[(4-tert-butylanilino)methyl]benzamide
CID 28572040

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzamide?
The IUPAC name of 3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzamide (CID 115591998) is 3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzamide.
What is the SMILES notation for 3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzamide?
The canonical SMILES for 3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzamide is CC(C)(C)c1nc(CNCc2cccc(C(N)=O)c2)cs1.
What is the InChIKey of 3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzamide?
The InChIKey is BJHWFUCFHYYKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-16(2,3)15-19-13(10-21-15)9-18-8-11-5-4-6-12(7-11)14(17)20/h4-7,10,18H,8-9H2,1-3H3,(H2,17,20).
What are the key properties of 3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzamide?
3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzamide has a molecular weight of 303.43 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzamide is sourced from PubChem (CID 115591998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).