3-[[(E)-2-methylbut-2-enoyl]amino]-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide

C14H14N4O2S — CID 10968652

IUPAC3-[[(E)-2-methylbut-2-enoyl]amino]-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide
SMILESC/C=C(\C)C(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIInChI=1S/C14H14N4O2S/c1-3-9(2)12(19)17-10-5-4-6-15-11(10)13(20)18-14-16-7-8-21-14/h3-8H,1-2H3,(H,17,19)(H,16,18,20)/b9-3+
InChIKeyDKBIXFIOAKBLJB-YCRREMRBSA-N
MW302.36 g/mol
LogP2.70
Rot. Bonds4

About 3-[[(E)-2-methylbut-2-enoyl]amino]-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide

3-[[(E)-2-methylbut-2-enoyl]amino]-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide (PubChem CID 10968652) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-[[(E)-2-methylbut-2-enoyl]amino]-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[[(E)-2-methylbut-2-enoyl]amino]-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide
PubChem CID10968652
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name3-[[(E)-2-methylbut-2-enoyl]amino]-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide
SMILESC/C=C(\C)C(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIInChI=1S/C14H14N4O2S/c1-3-9(2)12(19)17-10-5-4-6-15-11(10)13(20)18-14-16-7-8-21-14/h3-8H,1-2H3,(H,17,19)(H,16,18,20)/b9-3+
InChIKeyDKBIXFIOAKBLJB-YCRREMRBSA-N
XLogP2.70
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-2-methylbut-2-enoyl]amino]-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide?
The IUPAC name of 3-[[(E)-2-methylbut-2-enoyl]amino]-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide (CID 10968652) is 3-[[(E)-2-methylbut-2-enoyl]amino]-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide.
What is the SMILES notation for 3-[[(E)-2-methylbut-2-enoyl]amino]-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide?
The canonical SMILES for 3-[[(E)-2-methylbut-2-enoyl]amino]-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide is C/C=C(\C)C(=O)Nc1cccnc1C(=O)Nc1nccs1.
What is the InChIKey of 3-[[(E)-2-methylbut-2-enoyl]amino]-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide?
The InChIKey is DKBIXFIOAKBLJB-YCRREMRBSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-3-9(2)12(19)17-10-5-4-6-15-11(10)13(20)18-14-16-7-8-21-14/h3-8H,1-2H3,(H,17,19)(H,16,18,20)/b9-3+.
What are the key properties of 3-[[(E)-2-methylbut-2-enoyl]amino]-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide?
3-[[(E)-2-methylbut-2-enoyl]amino]-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide has a molecular weight of 302.36 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-methylbut-2-enoyl]amino]-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 10968652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).