2-(azepan-1-yl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole

C13H18N4S — CID 71969292

IUPAC2-(azepan-1-yl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole
SMILESCn1cc(-c2csc(N3CCCCCC3)n2)cn1
InChIInChI=1S/C13H18N4S/c1-16-9-11(8-14-16)12-10-18-13(15-12)17-6-4-2-3-5-7-17/h8-10H,2-7H2,1H3
InChIKeyBWSWAVRGYZYWSG-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.92
Rot. Bonds2

About 2-(azepan-1-yl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole

2-(azepan-1-yl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole (PubChem CID 71969292) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole
PubChem CID71969292
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name2-(azepan-1-yl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole
SMILESCn1cc(-c2csc(N3CCCCCC3)n2)cn1
InChIInChI=1S/C13H18N4S/c1-16-9-11(8-14-16)12-10-18-13(15-12)17-6-4-2-3-5-7-17/h8-10H,2-7H2,1H3
InChIKeyBWSWAVRGYZYWSG-UHFFFAOYSA-N
XLogP2.92
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole?
The IUPAC name of 2-(azepan-1-yl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole (CID 71969292) is 2-(azepan-1-yl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole.
What is the SMILES notation for 2-(azepan-1-yl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole?
The canonical SMILES for 2-(azepan-1-yl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole is Cn1cc(-c2csc(N3CCCCCC3)n2)cn1.
What is the InChIKey of 2-(azepan-1-yl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole?
The InChIKey is BWSWAVRGYZYWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-16-9-11(8-14-16)12-10-18-13(15-12)17-6-4-2-3-5-7-17/h8-10H,2-7H2,1H3.
What are the key properties of 2-(azepan-1-yl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole?
2-(azepan-1-yl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole has a molecular weight of 262.38 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole is sourced from PubChem (CID 71969292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).