3-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one

C15H22N6OS — CID 56820105

IUPAC3-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
SMILESCC(C)C(C(=O)N1CCCN(c2nccs2)CC1)n1cncn1
InChIInChI=1S/C15H22N6OS/c1-12(2)13(21-11-16-10-18-21)14(22)19-5-3-6-20(8-7-19)15-17-4-9-23-15/h4,9-13H,3,5-8H2,1-2H3
InChIKeyRTNABZDEQFQMGY-UHFFFAOYSA-N
MW334.45 g/mol
LogP1.67
Rot. Bonds4

About 3-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one

3-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 56820105) has the molecular formula C15H22N6OS and a molecular weight of 334.45 g/mol. Its IUPAC name is 3-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID56820105
Molecular FormulaC15H22N6OS
Molecular Weight334.45 g/mol
Exact Mass334.16
IUPAC Name3-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
SMILESCC(C)C(C(=O)N1CCCN(c2nccs2)CC1)n1cncn1
InChIInChI=1S/C15H22N6OS/c1-12(2)13(21-11-16-10-18-21)14(22)19-5-3-6-20(8-7-19)15-17-4-9-23-15/h4,9-13H,3,5-8H2,1-2H3
InChIKeyRTNABZDEQFQMGY-UHFFFAOYSA-N
XLogP1.67
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 3-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one (CID 56820105) is 3-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one is CC(C)C(C(=O)N1CCCN(c2nccs2)CC1)n1cncn1.
What is the InChIKey of 3-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is RTNABZDEQFQMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6OS/c1-12(2)13(21-11-16-10-18-21)14(22)19-5-3-6-20(8-7-19)15-17-4-9-23-15/h4,9-13H,3,5-8H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
3-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 334.45 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 56820105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).