2-[[3-(dimethylamino)phenyl]-hydroxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide

C16H21N3O2S — CID 71729655

IUPAC2-[[3-(dimethylamino)phenyl]-hydroxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)NC(=O)c1csc(C(O)c2cccc(N(C)C)c2)n1
InChIInChI=1S/C16H21N3O2S/c1-10(2)17-15(21)13-9-22-16(18-13)14(20)11-6-5-7-12(8-11)19(3)4/h5-10,14,20H,1-4H3,(H,17,21)
InChIKeyRCQMMGYCFFVPSS-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.43
Rot. Bonds5

About 2-[[3-(dimethylamino)phenyl]-hydroxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide

2-[[3-(dimethylamino)phenyl]-hydroxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 71729655) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)phenyl]-hydroxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[3-(dimethylamino)phenyl]-hydroxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID71729655
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2-[[3-(dimethylamino)phenyl]-hydroxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)NC(=O)c1csc(C(O)c2cccc(N(C)C)c2)n1
InChIInChI=1S/C16H21N3O2S/c1-10(2)17-15(21)13-9-22-16(18-13)14(20)11-6-5-7-12(8-11)19(3)4/h5-10,14,20H,1-4H3,(H,17,21)
InChIKeyRCQMMGYCFFVPSS-UHFFFAOYSA-N
XLogP2.43
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)phenyl]-hydroxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[3-(dimethylamino)phenyl]-hydroxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (CID 71729655) is 2-[[3-(dimethylamino)phenyl]-hydroxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[3-(dimethylamino)phenyl]-hydroxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[3-(dimethylamino)phenyl]-hydroxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide is CC(C)NC(=O)c1csc(C(O)c2cccc(N(C)C)c2)n1.
What is the InChIKey of 2-[[3-(dimethylamino)phenyl]-hydroxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is RCQMMGYCFFVPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-10(2)17-15(21)13-9-22-16(18-13)14(20)11-6-5-7-12(8-11)19(3)4/h5-10,14,20H,1-4H3,(H,17,21).
What are the key properties of 2-[[3-(dimethylamino)phenyl]-hydroxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
2-[[3-(dimethylamino)phenyl]-hydroxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 319.43 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)phenyl]-hydroxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71729655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).