N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide

C17H19N3OS — CID 71792859

IUPACN-[4-[benzyl(methyl)amino]but-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NCC#CCN(C)Cc2ccccc2)cs1
InChIInChI=1S/C17H19N3OS/c1-14-19-16(13-22-14)17(21)18-10-6-7-11-20(2)12-15-8-4-3-5-9-15/h3-5,8-9,13H,10-12H2,1-2H3,(H,18,21)
InChIKeyBNRHVTUTDDVBTJ-UHFFFAOYSA-N
MW313.43 g/mol
LogP2.32
Rot. Bonds5

About N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide

N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 71792859) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[benzyl(methyl)amino]but-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID71792859
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC NameN-[4-[benzyl(methyl)amino]but-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NCC#CCN(C)Cc2ccccc2)cs1
InChIInChI=1S/C17H19N3OS/c1-14-19-16(13-22-14)17(21)18-10-6-7-11-20(2)12-15-8-4-3-5-9-15/h3-5,8-9,13H,10-12H2,1-2H3,(H,18,21)
InChIKeyBNRHVTUTDDVBTJ-UHFFFAOYSA-N
XLogP2.32
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[benzyl(methyl)amino]but-2-ynyl]acetamide
CID 21390504
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 90552032
N-[4-[benzyl(methyl)amino]but-2-ynyl]-4-chlorobenzamide
CID 71792872
2-(aminomethyl)-N-[3-[benzyl(methyl)amino]propyl]-1,3-thiazole-4-carboxamide
CID 119835673
N-[4-[benzyl(methyl)amino]but-2-ynyl]-3-methylbutanamide
CID 71792865
2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide
CID 90550228
N-[4-(2-fluorophenoxy)but-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 90574343
(2S)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide
CID 95985585
(2R)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide
CID 95985586
N-[4-[benzyl(methyl)amino]but-2-ynyl]-3-phenylprop-2-enamide
CID 71960612
N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-benzylsulfanylacetamide
CID 71792878
N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 47443698

Frequently Asked Questions

What is the IUPAC name of N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 71792859) is N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)NCC#CCN(C)Cc2ccccc2)cs1.
What is the InChIKey of N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is BNRHVTUTDDVBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-14-19-16(13-22-14)17(21)18-10-6-7-11-20(2)12-15-8-4-3-5-9-15/h3-5,8-9,13H,10-12H2,1-2H3,(H,18,21).
What are the key properties of N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide?
N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 313.43 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71792859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).