2-(4-methylpyrazol-1-yl)-1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone

C15H21N5OS — CID 56819430

IUPAC2-(4-methylpyrazol-1-yl)-1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
SMILESCc1cnn(CC(=O)N2CCCN(c3nc(C)cs3)CC2)c1
InChIInChI=1S/C15H21N5OS/c1-12-8-16-20(9-12)10-14(21)18-4-3-5-19(7-6-18)15-17-13(2)11-22-15/h8-9,11H,3-7,10H2,1-2H3
InChIKeyZHBDOAIUYJIGPA-UHFFFAOYSA-N
MW319.43 g/mol
LogP1.70
Rot. Bonds3

About 2-(4-methylpyrazol-1-yl)-1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone

2-(4-methylpyrazol-1-yl)-1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 56819430) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-(4-methylpyrazol-1-yl)-1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylpyrazol-1-yl)-1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID56819430
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name2-(4-methylpyrazol-1-yl)-1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
SMILESCc1cnn(CC(=O)N2CCCN(c3nc(C)cs3)CC2)c1
InChIInChI=1S/C15H21N5OS/c1-12-8-16-20(9-12)10-14(21)18-4-3-5-19(7-6-18)15-17-13(2)11-22-15/h8-9,11H,3-7,10H2,1-2H3
InChIKeyZHBDOAIUYJIGPA-UHFFFAOYSA-N
XLogP1.70
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrazol-1-yl)-1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-methylpyrazol-1-yl)-1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone (CID 56819430) is 2-(4-methylpyrazol-1-yl)-1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylpyrazol-1-yl)-1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-methylpyrazol-1-yl)-1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone is Cc1cnn(CC(=O)N2CCCN(c3nc(C)cs3)CC2)c1.
What is the InChIKey of 2-(4-methylpyrazol-1-yl)-1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is ZHBDOAIUYJIGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-12-8-16-20(9-12)10-14(21)18-4-3-5-19(7-6-18)15-17-13(2)11-22-15/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of 2-(4-methylpyrazol-1-yl)-1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone?
2-(4-methylpyrazol-1-yl)-1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 319.43 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrazol-1-yl)-1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 56819430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).