4-amino-N-(2-methylbut-3-yn-2-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide

C14H21N5OS — CID 116666626

IUPAC4-amino-N-(2-methylbut-3-yn-2-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
SMILESC#CC(C)(C)NC(=O)c1sc(N2CCN(C)CC2)nc1N
InChIInChI=1S/C14H21N5OS/c1-5-14(2,3)17-12(20)10-11(15)16-13(21-10)19-8-6-18(4)7-9-19/h1H,6-9,15H2,2-4H3,(H,17,20)
InChIKeyBKPREBTWKKAIEG-UHFFFAOYSA-N
MW307.42 g/mol
LogP0.62
Rot. Bonds3

About 4-amino-N-(2-methylbut-3-yn-2-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide

4-amino-N-(2-methylbut-3-yn-2-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (PubChem CID 116666626) has the molecular formula C14H21N5OS and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-amino-N-(2-methylbut-3-yn-2-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-(2-methylbut-3-yn-2-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
PubChem CID116666626
Molecular FormulaC14H21N5OS
Molecular Weight307.42 g/mol
Exact Mass307.15
IUPAC Name4-amino-N-(2-methylbut-3-yn-2-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
SMILESC#CC(C)(C)NC(=O)c1sc(N2CCN(C)CC2)nc1N
InChIInChI=1S/C14H21N5OS/c1-5-14(2,3)17-12(20)10-11(15)16-13(21-10)19-8-6-18(4)7-9-19/h1H,6-9,15H2,2-4H3,(H,17,20)
InChIKeyBKPREBTWKKAIEG-UHFFFAOYSA-N
XLogP0.62
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-methylbut-3-yn-2-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-N-(2-methylbut-3-yn-2-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (CID 116666626) is 4-amino-N-(2-methylbut-3-yn-2-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-(2-methylbut-3-yn-2-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-N-(2-methylbut-3-yn-2-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is C#CC(C)(C)NC(=O)c1sc(N2CCN(C)CC2)nc1N.
What is the InChIKey of 4-amino-N-(2-methylbut-3-yn-2-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is BKPREBTWKKAIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5OS/c1-5-14(2,3)17-12(20)10-11(15)16-13(21-10)19-8-6-18(4)7-9-19/h1H,6-9,15H2,2-4H3,(H,17,20).
What are the key properties of 4-amino-N-(2-methylbut-3-yn-2-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
4-amino-N-(2-methylbut-3-yn-2-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 307.42 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-methylbut-3-yn-2-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 116666626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).