2-(N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloroanilino)-N-methylpropanamide

C17H22ClN3OS — CID 44522333

IUPAC2-(N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloroanilino)-N-methylpropanamide
SMILESCNC(=O)C(C)N(c1ccc(Cl)cc1)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C17H22ClN3OS/c1-11(15(22)19-5)21(13-8-6-12(18)7-9-13)16-20-14(10-23-16)17(2,3)4/h6-11H,1-5H3,(H,19,22)
InChIKeyVKBSSYVTNIHZBW-UHFFFAOYSA-N
MW351.90 g/mol
LogP4.37
Rot. Bonds4

About 2-(N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloroanilino)-N-methylpropanamide

2-(N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloroanilino)-N-methylpropanamide (PubChem CID 44522333) has the molecular formula C17H22ClN3OS and a molecular weight of 351.90 g/mol. Its IUPAC name is 2-(N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloroanilino)-N-methylpropanamide.

Molecular Properties

Compound Name2-(N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloroanilino)-N-methylpropanamide
PubChem CID44522333
Molecular FormulaC17H22ClN3OS
Molecular Weight351.90 g/mol
Exact Mass351.12
IUPAC Name2-(N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloroanilino)-N-methylpropanamide
SMILESCNC(=O)C(C)N(c1ccc(Cl)cc1)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C17H22ClN3OS/c1-11(15(22)19-5)21(13-8-6-12(18)7-9-13)16-20-14(10-23-16)17(2,3)4/h6-11H,1-5H3,(H,19,22)
InChIKeyVKBSSYVTNIHZBW-UHFFFAOYSA-N
XLogP4.37
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.90
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloroanilino)-N-methylpropanamide?
The IUPAC name of 2-(N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloroanilino)-N-methylpropanamide (CID 44522333) is 2-(N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloroanilino)-N-methylpropanamide.
What is the SMILES notation for 2-(N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloroanilino)-N-methylpropanamide?
The canonical SMILES for 2-(N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloroanilino)-N-methylpropanamide is CNC(=O)C(C)N(c1ccc(Cl)cc1)c1nc(C(C)(C)C)cs1.
What is the InChIKey of 2-(N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloroanilino)-N-methylpropanamide?
The InChIKey is VKBSSYVTNIHZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3OS/c1-11(15(22)19-5)21(13-8-6-12(18)7-9-13)16-20-14(10-23-16)17(2,3)4/h6-11H,1-5H3,(H,19,22).
What are the key properties of 2-(N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloroanilino)-N-methylpropanamide?
2-(N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloroanilino)-N-methylpropanamide has a molecular weight of 351.90 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloroanilino)-N-methylpropanamide is sourced from PubChem (CID 44522333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).