N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide

C16H17N3OS — CID 90552032

IUPACN-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NCC#Cc2ccccc2N(C)C)cs1
InChIInChI=1S/C16H17N3OS/c1-12-18-14(11-21-12)16(20)17-10-6-8-13-7-4-5-9-15(13)19(2)3/h4-5,7,9,11H,10H2,1-3H3,(H,17,20)
InChIKeyJLRKMTPLVJQQAU-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.30
Rot. Bonds3

About N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide

N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 90552032) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID90552032
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC NameN-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NCC#Cc2ccccc2N(C)C)cs1
InChIInChI=1S/C16H17N3OS/c1-12-18-14(11-21-12)16(20)17-10-6-8-13-7-4-5-9-15(13)19(2)3/h4-5,7,9,11H,10H2,1-3H3,(H,17,20)
InChIKeyJLRKMTPLVJQQAU-UHFFFAOYSA-N
XLogP2.30
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.30
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

2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide
CID 90550228
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]quinoxaline-2-carboxamide
CID 90552242
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2-methylbenzamide
CID 90552098
N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 71792859
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 90552025
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-4-phenylbenzamide
CID 90552151
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2,2-dimethylpropanamide
CID 90552074
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]pentanamide
CID 90552073
N-[4-(2-fluorophenoxy)but-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 90574343
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2-(4-methylphenoxy)acetamide
CID 90552168
N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 47443698
4-(diethylsulfamoyl)-N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]benzamide
CID 90552189

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 90552032) is N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)NCC#Cc2ccccc2N(C)C)cs1.
What is the InChIKey of N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is JLRKMTPLVJQQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-12-18-14(11-21-12)16(20)17-10-6-8-13-7-4-5-9-15(13)19(2)3/h4-5,7,9,11H,10H2,1-3H3,(H,17,20).
What are the key properties of N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide?
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 299.40 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90552032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).