2-(3,4-dimethylanilino)-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide

C17H21N3O2S — CID 3931937

IUPAC2-(3,4-dimethylanilino)-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(Nc2nc(C(=O)NCC3CCCO3)cs2)cc1C
InChIInChI=1S/C17H21N3O2S/c1-11-5-6-13(8-12(11)2)19-17-20-15(10-23-17)16(21)18-9-14-4-3-7-22-14/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyJOBZKFSCVAGLTC-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.41
Rot. Bonds5

About 2-(3,4-dimethylanilino)-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide

2-(3,4-dimethylanilino)-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 3931937) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-(3,4-dimethylanilino)-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethylanilino)-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID3931937
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-(3,4-dimethylanilino)-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(Nc2nc(C(=O)NCC3CCCO3)cs2)cc1C
InChIInChI=1S/C17H21N3O2S/c1-11-5-6-13(8-12(11)2)19-17-20-15(10-23-17)16(21)18-9-14-4-3-7-22-14/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyJOBZKFSCVAGLTC-UHFFFAOYSA-N
XLogP3.41
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylanilino)-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(3,4-dimethylanilino)-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide (CID 3931937) is 2-(3,4-dimethylanilino)-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(3,4-dimethylanilino)-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(3,4-dimethylanilino)-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide is Cc1ccc(Nc2nc(C(=O)NCC3CCCO3)cs2)cc1C.
What is the InChIKey of 2-(3,4-dimethylanilino)-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is JOBZKFSCVAGLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-11-5-6-13(8-12(11)2)19-17-20-15(10-23-17)16(21)18-9-14-4-3-7-22-14/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 2-(3,4-dimethylanilino)-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide?
2-(3,4-dimethylanilino)-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylanilino)-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3931937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).