cycloheptyl-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone

C17H27N3OS — CID 71934335

IUPACcycloheptyl-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1csc(N2CCCN(C(=O)C3CCCCCC3)CC2)n1
InChIInChI=1S/C17H27N3OS/c1-14-13-22-17(18-14)20-10-6-9-19(11-12-20)16(21)15-7-4-2-3-5-8-15/h13,15H,2-12H2,1H3
InChIKeyNDZIUJIJQZOHMC-UHFFFAOYSA-N
MW321.49 g/mol
LogP3.46
Rot. Bonds2

About cycloheptyl-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone

cycloheptyl-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 71934335) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is cycloheptyl-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecycloheptyl-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
PubChem CID71934335
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Namecycloheptyl-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1csc(N2CCCN(C(=O)C3CCCCCC3)CC2)n1
InChIInChI=1S/C17H27N3OS/c1-14-13-22-17(18-14)20-10-6-9-19(11-12-20)16(21)15-7-4-2-3-5-8-15/h13,15H,2-12H2,1H3
InChIKeyNDZIUJIJQZOHMC-UHFFFAOYSA-N
XLogP3.46
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cycloheptyl-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cycloheptyl-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone (CID 71934335) is cycloheptyl-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cycloheptyl-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cycloheptyl-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone is Cc1csc(N2CCCN(C(=O)C3CCCCCC3)CC2)n1.
What is the InChIKey of cycloheptyl-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is NDZIUJIJQZOHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-14-13-22-17(18-14)20-10-6-9-19(11-12-20)16(21)15-7-4-2-3-5-8-15/h13,15H,2-12H2,1H3.
What are the key properties of cycloheptyl-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
cycloheptyl-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 321.49 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 71934335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).