3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide

C18H25N3O2S — CID 110906152

IUPAC3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide
SMILESCc1c(NCc2csc(C(C)(C)C)n2)cccc1C(=O)NCCO
InChIInChI=1S/C18H25N3O2S/c1-12-14(16(23)19-8-9-22)6-5-7-15(12)20-10-13-11-24-17(21-13)18(2,3)4/h5-7,11,20,22H,8-10H2,1-4H3,(H,19,23)
InChIKeyKGKORSDABNCAES-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.08
Rot. Bonds6

About 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide

3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide (PubChem CID 110906152) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide.

Molecular Properties

Compound Name3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide
PubChem CID110906152
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide
SMILESCc1c(NCc2csc(C(C)(C)C)n2)cccc1C(=O)NCCO
InChIInChI=1S/C18H25N3O2S/c1-12-14(16(23)19-8-9-22)6-5-7-15(12)20-10-13-11-24-17(21-13)18(2,3)4/h5-7,11,20,22H,8-10H2,1-4H3,(H,19,23)
InChIKeyKGKORSDABNCAES-UHFFFAOYSA-N
XLogP3.08
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2-methylbenzamide
CID 115686050
3-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 109480053
3-[(2,4-dimethylphenyl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 110906218
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-fluoroaniline
CID 115686019
3-[[2-(furan-2-yl)-1,3-thiazol-5-yl]methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 166225271
3-[(2,5-difluorophenyl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 110906159
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-chloroacetamide
CID 146085974
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(difluoromethoxy)aniline
CID 115686029
3-[(2-chloro-6-methoxyphenyl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 71913623
3-[(3-chloro-4-fluorophenyl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 109480054
3-[(3-fluoro-4-methoxyphenyl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 110906161
N,2-dimethyl-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzamide
CID 115688065

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide?
The IUPAC name of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide (CID 110906152) is 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide.
What is the SMILES notation for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide?
The canonical SMILES for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide is Cc1c(NCc2csc(C(C)(C)C)n2)cccc1C(=O)NCCO.
What is the InChIKey of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide?
The InChIKey is KGKORSDABNCAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-12-14(16(23)19-8-9-22)6-5-7-15(12)20-10-13-11-24-17(21-13)18(2,3)4/h5-7,11,20,22H,8-10H2,1-4H3,(H,19,23).
What are the key properties of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide?
3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide has a molecular weight of 347.48 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide is sourced from PubChem (CID 110906152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).