5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole

C10H16F2N4S — CID 133328605

IUPAC5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(N2CCCN(CC(F)F)CC2)n1
InChIInChI=1S/C10H16F2N4S/c1-8-13-10(17-14-8)16-4-2-3-15(5-6-16)7-9(11)12/h9H,2-7H2,1H3
InChIKeyKKCGBBFFFVKCMU-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.62
Rot. Bonds3

About 5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole

5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole (PubChem CID 133328605) has the molecular formula C10H16F2N4S and a molecular weight of 262.33 g/mol. Its IUPAC name is 5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
PubChem CID133328605
Molecular FormulaC10H16F2N4S
Molecular Weight262.33 g/mol
Exact Mass262.11
IUPAC Name5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(N2CCCN(CC(F)F)CC2)n1
InChIInChI=1S/C10H16F2N4S/c1-8-13-10(17-14-8)16-4-2-3-15(5-6-16)7-9(11)12/h9H,2-7H2,1H3
InChIKeyKKCGBBFFFVKCMU-UHFFFAOYSA-N
XLogP1.62
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine
CID 75441859
N-ethyl-N-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]ethanamine
CID 83959823
N'-ethyl-N'-propyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine
CID 105969391
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
3-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide
CID 107304624

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole (CID 133328605) is 5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole is Cc1nsc(N2CCCN(CC(F)F)CC2)n1.
What is the InChIKey of 5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole?
The InChIKey is KKCGBBFFFVKCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N4S/c1-8-13-10(17-14-8)16-4-2-3-15(5-6-16)7-9(11)12/h9H,2-7H2,1H3.
What are the key properties of 5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole?
5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole has a molecular weight of 262.33 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 133328605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).