3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide

C14H21F3N6O2S — CID 167933213

IUPAC3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
SMILESCc1nsc(N2CCCN(CCC(=O)NC(=O)NCC(F)(F)F)CC2)n1
InChIInChI=1S/C14H21F3N6O2S/c1-10-19-13(26-21-10)23-5-2-4-22(7-8-23)6-3-11(24)20-12(25)18-9-14(15,16)17/h2-9H2,1H3,(H2,18,20,24,25)
InChIKeyXBJVFRUYCDLRCP-UHFFFAOYSA-N
MW394.42 g/mol
LogP1.14
Rot. Bonds5

About 3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide

3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide (PubChem CID 167933213) has the molecular formula C14H21F3N6O2S and a molecular weight of 394.42 g/mol. Its IUPAC name is 3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide.

Molecular Properties

Compound Name3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
PubChem CID167933213
Molecular FormulaC14H21F3N6O2S
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Name3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
SMILESCc1nsc(N2CCCN(CCC(=O)NC(=O)NCC(F)(F)F)CC2)n1
InChIInChI=1S/C14H21F3N6O2S/c1-10-19-13(26-21-10)23-5-2-4-22(7-8-23)6-3-11(24)20-12(25)18-9-14(15,16)17/h2-9H2,1H3,(H2,18,20,24,25)
InChIKeyXBJVFRUYCDLRCP-UHFFFAOYSA-N
XLogP1.14
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
The IUPAC name of 3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide (CID 167933213) is 3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide.
What is the SMILES notation for 3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
The canonical SMILES for 3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide is Cc1nsc(N2CCCN(CCC(=O)NC(=O)NCC(F)(F)F)CC2)n1.
What is the InChIKey of 3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
The InChIKey is XBJVFRUYCDLRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N6O2S/c1-10-19-13(26-21-10)23-5-2-4-22(7-8-23)6-3-11(24)20-12(25)18-9-14(15,16)17/h2-9H2,1H3,(H2,18,20,24,25).
What are the key properties of 3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide has a molecular weight of 394.42 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide is sourced from PubChem (CID 167933213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).