4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole

C16H18N4S — CID 16662410

IUPAC4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole
SMILESCc1nc(C#Cc2cnc(N3CCCCCC3)nc2)cs1
InChIInChI=1S/C16H18N4S/c1-13-19-15(12-21-13)7-6-14-10-17-16(18-11-14)20-8-4-2-3-5-9-20/h10-12H,2-5,8-9H2,1H3
InChIKeyBQVSTXQBFYKFEJ-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.02
Rot. Bonds1

About 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole

4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole (PubChem CID 16662410) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole
PubChem CID16662410
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole
SMILESCc1nc(C#Cc2cnc(N3CCCCCC3)nc2)cs1
InChIInChI=1S/C16H18N4S/c1-13-19-15(12-21-13)7-6-14-10-17-16(18-11-14)20-8-4-2-3-5-9-20/h10-12H,2-5,8-9H2,1H3
InChIKeyBQVSTXQBFYKFEJ-UHFFFAOYSA-N
XLogP3.02
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole (CID 16662410) is 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole is Cc1nc(C#Cc2cnc(N3CCCCCC3)nc2)cs1.
What is the InChIKey of 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole?
The InChIKey is BQVSTXQBFYKFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-13-19-15(12-21-13)7-6-14-10-17-16(18-11-14)20-8-4-2-3-5-9-20/h10-12H,2-5,8-9H2,1H3.
What are the key properties of 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole?
4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole has a molecular weight of 298.42 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 16662410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).