3-chloro-4-(4,4-dimethylazepan-1-yl)-1,2,5-thiadiazole

C10H16ClN3S — CID 65282387

IUPAC3-chloro-4-(4,4-dimethylazepan-1-yl)-1,2,5-thiadiazole
SMILESCC1(C)CCCN(c2nsnc2Cl)CC1
InChIInChI=1S/C10H16ClN3S/c1-10(2)4-3-6-14(7-5-10)9-8(11)12-15-13-9/h3-7H2,1-2H3
InChIKeyVJBGLKARXXRGAW-UHFFFAOYSA-N
MW245.78 g/mol
LogP3.21
Rot. Bonds1

About 3-chloro-4-(4,4-dimethylazepan-1-yl)-1,2,5-thiadiazole

3-chloro-4-(4,4-dimethylazepan-1-yl)-1,2,5-thiadiazole (PubChem CID 65282387) has the molecular formula C10H16ClN3S and a molecular weight of 245.78 g/mol. Its IUPAC name is 3-chloro-4-(4,4-dimethylazepan-1-yl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-chloro-4-(4,4-dimethylazepan-1-yl)-1,2,5-thiadiazole
PubChem CID65282387
Molecular FormulaC10H16ClN3S
Molecular Weight245.78 g/mol
Exact Mass245.08
IUPAC Name3-chloro-4-(4,4-dimethylazepan-1-yl)-1,2,5-thiadiazole
SMILESCC1(C)CCCN(c2nsnc2Cl)CC1
InChIInChI=1S/C10H16ClN3S/c1-10(2)4-3-6-14(7-5-10)9-8(11)12-15-13-9/h3-7H2,1-2H3
InChIKeyVJBGLKARXXRGAW-UHFFFAOYSA-N
XLogP3.21
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.78
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Chloro-1,2,5-thiadiazol-3-yl)azepane
CID 25219682
3-Chloro-4-(3-ethylpiperidin-1-yl)-1,2,5-thiadiazole
CID 43808317
4-chloro-N-(cyclohexylmethyl)-N-methyl-1,2,5-thiadiazol-3-amine
CID 61443626
3-(4-Tert-butylpiperidin-1-yl)-4-chloro-1,2,5-thiadiazole
CID 62084545
3-Chloro-4-(4-propylpiperidin-1-yl)-1,2,5-thiadiazole
CID 62205456
3-Chloro-4-(4,4-dimethylpiperidin-1-yl)-1,2,5-thiadiazole
CID 62929976
3-(8-Azaspiro[4.5]decan-8-yl)-4-chloro-1,2,5-thiadiazole
CID 63161945
3-Chloro-4-(4-ethyl-4-methylpiperidin-1-yl)-1,2,5-thiadiazole
CID 63162121
3-Chloro-4-(4,4-diethylpiperidin-1-yl)-1,2,5-thiadiazole
CID 63549263
4-chloro-N-ethyl-N-(2-ethylbutyl)-1,2,5-thiadiazol-3-amine
CID 63549934
3-Chloro-4-(4-methylazepan-1-yl)-1,2,5-thiadiazole
CID 63626350
4-chloro-N-(cyclopentylmethyl)-N-methyl-1,2,5-thiadiazol-3-amine
CID 63656568

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4,4-dimethylazepan-1-yl)-1,2,5-thiadiazole?
The IUPAC name of 3-chloro-4-(4,4-dimethylazepan-1-yl)-1,2,5-thiadiazole (CID 65282387) is 3-chloro-4-(4,4-dimethylazepan-1-yl)-1,2,5-thiadiazole.
What is the SMILES notation for 3-chloro-4-(4,4-dimethylazepan-1-yl)-1,2,5-thiadiazole?
The canonical SMILES for 3-chloro-4-(4,4-dimethylazepan-1-yl)-1,2,5-thiadiazole is CC1(C)CCCN(c2nsnc2Cl)CC1.
What is the InChIKey of 3-chloro-4-(4,4-dimethylazepan-1-yl)-1,2,5-thiadiazole?
The InChIKey is VJBGLKARXXRGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3S/c1-10(2)4-3-6-14(7-5-10)9-8(11)12-15-13-9/h3-7H2,1-2H3.
What are the key properties of 3-chloro-4-(4,4-dimethylazepan-1-yl)-1,2,5-thiadiazole?
3-chloro-4-(4,4-dimethylazepan-1-yl)-1,2,5-thiadiazole has a molecular weight of 245.78 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4,4-dimethylazepan-1-yl)-1,2,5-thiadiazole is sourced from PubChem (CID 65282387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).