3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine

C12H21F2N5S — CID 75441859

IUPAC3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine
SMILESCN(C)c1nc(CN2CCCN(CC(F)F)CC2)ns1
InChIInChI=1S/C12H21F2N5S/c1-17(2)12-15-11(16-20-12)9-19-5-3-4-18(6-7-19)8-10(13)14/h10H,3-9H2,1-2H3
InChIKeyINMPEKAMORSYGW-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.38
Rot. Bonds5

About 3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine

3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine (PubChem CID 75441859) has the molecular formula C12H21F2N5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine
PubChem CID75441859
Molecular FormulaC12H21F2N5S
Molecular Weight305.40 g/mol
Exact Mass305.15
IUPAC Name3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine
SMILESCN(C)c1nc(CN2CCCN(CC(F)F)CC2)ns1
InChIInChI=1S/C12H21F2N5S/c1-17(2)12-15-11(16-20-12)9-19-5-3-4-18(6-7-19)8-10(13)14/h10H,3-9H2,1-2H3
InChIKeyINMPEKAMORSYGW-UHFFFAOYSA-N
XLogP1.38
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine with MolForge

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Related Compounds

3-Cyclopropyl-5-(4-methyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
CID 71924245
3-ethyl-5-[(2S)-2-ethyl-4-methyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 164632064
1-(3-Methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane
CID 54595871
5-(1,4-Diazepan-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107304250
3-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]propan-1-amine
CID 107304469
2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanamine
CID 107304470
4-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]butan-1-amine
CID 107304472
2-Methyl-3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]propan-1-amine
CID 107304474
5-[4-(2-Chloroethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306049
5-[4-(2-Bromoethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306111
N'-(2,2-difluoroethyl)-N'-(3-ethyl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine
CID 107494031
N'-(2,2-difluoroethyl)-N'-(3-propyl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine
CID 107494114

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine (CID 75441859) is 3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine is CN(C)c1nc(CN2CCCN(CC(F)F)CC2)ns1.
What is the InChIKey of 3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine?
The InChIKey is INMPEKAMORSYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N5S/c1-17(2)12-15-11(16-20-12)9-19-5-3-4-18(6-7-19)8-10(13)14/h10H,3-9H2,1-2H3.
What are the key properties of 3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine?
3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine has a molecular weight of 305.40 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 75441859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).