2-(but-3-yn-2-ylamino)-N,N-dimethyl-1,3-thiazole-4-carboxamide

C10H13N3OS — CID 88705798

IUPAC2-(but-3-yn-2-ylamino)-N,N-dimethyl-1,3-thiazole-4-carboxamide
SMILESC#CC(C)Nc1nc(C(=O)N(C)C)cs1
InChIInChI=1S/C10H13N3OS/c1-5-7(2)11-10-12-8(6-15-10)9(14)13(3)4/h1,6-7H,2-4H3,(H,11,12)
InChIKeyFDDAFKUPHAZLRZ-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.28
Rot. Bonds3

About 2-(but-3-yn-2-ylamino)-N,N-dimethyl-1,3-thiazole-4-carboxamide

2-(but-3-yn-2-ylamino)-N,N-dimethyl-1,3-thiazole-4-carboxamide (PubChem CID 88705798) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-(but-3-yn-2-ylamino)-N,N-dimethyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(but-3-yn-2-ylamino)-N,N-dimethyl-1,3-thiazole-4-carboxamide
PubChem CID88705798
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Name2-(but-3-yn-2-ylamino)-N,N-dimethyl-1,3-thiazole-4-carboxamide
SMILESC#CC(C)Nc1nc(C(=O)N(C)C)cs1
InChIInChI=1S/C10H13N3OS/c1-5-7(2)11-10-12-8(6-15-10)9(14)13(3)4/h1,6-7H,2-4H3,(H,11,12)
InChIKeyFDDAFKUPHAZLRZ-UHFFFAOYSA-N
XLogP1.28
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.28
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-(4-methylpent-1-yn-3-ylamino)-1,3-thiazole-4-carboxylic acid
CID 131098912
2-[(2,6-difluorobenzoyl)amino]-N,N-dimethyl-1,3-thiazole-4-carboxamide
CID 46114302
2-(3-hydroxybutan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 86670251
2-[(3,4-dichlorobenzoyl)amino]-N,N-dimethyl-1,3-thiazole-4-carboxamide
CID 46113781
N-but-3-yn-2-yl-1,3-thiazol-2-amine
CID 114417967
3-(4-acetyl-1,3-thiazol-2-yl)-1,1-dimethylurea
CID 79153632
2-(but-3-yn-2-ylamino)-6-methylpyrimidine-4-carboxylic acid
CID 107554480
2-methyl-1-[2-(methylamino)-1,3-thiazol-4-yl]propan-1-one
CID 89257366
methyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 113306936
2-[methyl-(2-methyl-1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 65199404
methyl 2-[1-(4-chlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate
CID 115423903
methyl 2-[1-(4-fluorophenyl)ethylamino]-1,3-thiazole-4-carboxylate
CID 113306846

Frequently Asked Questions

What is the IUPAC name of 2-(but-3-yn-2-ylamino)-N,N-dimethyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(but-3-yn-2-ylamino)-N,N-dimethyl-1,3-thiazole-4-carboxamide (CID 88705798) is 2-(but-3-yn-2-ylamino)-N,N-dimethyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(but-3-yn-2-ylamino)-N,N-dimethyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(but-3-yn-2-ylamino)-N,N-dimethyl-1,3-thiazole-4-carboxamide is C#CC(C)Nc1nc(C(=O)N(C)C)cs1.
What is the InChIKey of 2-(but-3-yn-2-ylamino)-N,N-dimethyl-1,3-thiazole-4-carboxamide?
The InChIKey is FDDAFKUPHAZLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS/c1-5-7(2)11-10-12-8(6-15-10)9(14)13(3)4/h1,6-7H,2-4H3,(H,11,12).
What are the key properties of 2-(but-3-yn-2-ylamino)-N,N-dimethyl-1,3-thiazole-4-carboxamide?
2-(but-3-yn-2-ylamino)-N,N-dimethyl-1,3-thiazole-4-carboxamide has a molecular weight of 223.30 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-yn-2-ylamino)-N,N-dimethyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 88705798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).