4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-thiazepane

C8H13N3S2 — CID 130619166

IUPAC4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-thiazepane
SMILESCc1nnc(N2CCCSCC2)s1
InChIInChI=1S/C8H13N3S2/c1-7-9-10-8(13-7)11-3-2-5-12-6-4-11/h2-6H2,1H3
InChIKeyWEUNXYHPGYZVCE-UHFFFAOYSA-N
MW215.35 g/mol
LogP1.79
Rot. Bonds1

About 4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-thiazepane

4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-thiazepane (PubChem CID 130619166) has the molecular formula C8H13N3S2 and a molecular weight of 215.35 g/mol. Its IUPAC name is 4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-thiazepane
PubChem CID130619166
Molecular FormulaC8H13N3S2
Molecular Weight215.35 g/mol
Exact Mass215.06
IUPAC Name4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-thiazepane
SMILESCc1nnc(N2CCCSCC2)s1
InChIInChI=1S/C8H13N3S2/c1-7-9-10-8(13-7)11-3-2-5-12-6-4-11/h2-6H2,1H3
InChIKeyWEUNXYHPGYZVCE-UHFFFAOYSA-N
XLogP1.79
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.35
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-thiazepane
CID 64624310
4-(5-methyl-1,3,4-thiadiazol-2-yl)morpholine
CID 58663759
2-methyl-5-piperazin-1-yl-1,3,4-thiadiazole;hydrochloride
CID 169312225
2-(4-bromopiperidin-1-yl)-5-methyl-1,3,4-thiadiazole
CID 80674326
2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-5-methyl-1,3,4-thiadiazole
CID 80666788
[4-methyl-2-(1,4-thiazepan-4-yl)-1,3-thiazol-5-yl]methanol
CID 62779519
2-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-5-methyl-1,3,4-thiadiazole
CID 122160087
2-methyl-5-(3-methylpiperazin-1-yl)-1,3,4-thiadiazole
CID 65209428
N-methyl-1-[4-methyl-2-(1,4-thiazepan-4-yl)-1,3-thiazol-5-yl]methanamine
CID 62769315
2-(3,3-dimethylpiperazin-1-yl)-5-methyl-1,3,4-thiadiazole
CID 82993713
1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxylic acid
CID 65209414
2-(3,6-dihydro-2H-pyridin-1-yl)-5-methyl-1,3,4-thiadiazole
CID 130614265

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-thiazepane?
The IUPAC name of 4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-thiazepane (CID 130619166) is 4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-thiazepane.
What is the SMILES notation for 4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-thiazepane?
The canonical SMILES for 4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-thiazepane is Cc1nnc(N2CCCSCC2)s1.
What is the InChIKey of 4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-thiazepane?
The InChIKey is WEUNXYHPGYZVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S2/c1-7-9-10-8(13-7)11-3-2-5-12-6-4-11/h2-6H2,1H3.
What are the key properties of 4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-thiazepane?
4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-thiazepane has a molecular weight of 215.35 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-thiazepane is sourced from PubChem (CID 130619166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).