2-(4-ethyl-1,4-diazepan-1-yl)-5-pyridin-2-yl-1,3,4-thiadiazole

C14H19N5S — CID 133454665

IUPAC2-(4-ethyl-1,4-diazepan-1-yl)-5-pyridin-2-yl-1,3,4-thiadiazole
SMILESCCN1CCCN(c2nnc(-c3ccccn3)s2)CC1
InChIInChI=1S/C14H19N5S/c1-2-18-8-5-9-19(11-10-18)14-17-16-13(20-14)12-6-3-4-7-15-12/h3-4,6-7H,2,5,8-11H2,1H3
InChIKeyJRZPWKKIQSICLE-UHFFFAOYSA-N
MW289.41 g/mol
LogP2.13
Rot. Bonds3

About 2-(4-ethyl-1,4-diazepan-1-yl)-5-pyridin-2-yl-1,3,4-thiadiazole

2-(4-ethyl-1,4-diazepan-1-yl)-5-pyridin-2-yl-1,3,4-thiadiazole (PubChem CID 133454665) has the molecular formula C14H19N5S and a molecular weight of 289.41 g/mol. Its IUPAC name is 2-(4-ethyl-1,4-diazepan-1-yl)-5-pyridin-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-ethyl-1,4-diazepan-1-yl)-5-pyridin-2-yl-1,3,4-thiadiazole
PubChem CID133454665
Molecular FormulaC14H19N5S
Molecular Weight289.41 g/mol
Exact Mass289.14
IUPAC Name2-(4-ethyl-1,4-diazepan-1-yl)-5-pyridin-2-yl-1,3,4-thiadiazole
SMILESCCN1CCCN(c2nnc(-c3ccccn3)s2)CC1
InChIInChI=1S/C14H19N5S/c1-2-18-8-5-9-19(11-10-18)14-17-16-13(20-14)12-6-3-4-7-15-12/h3-4,6-7H,2,5,8-11H2,1H3
InChIKeyJRZPWKKIQSICLE-UHFFFAOYSA-N
XLogP2.13
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.41
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 133486328
2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
CID 133455049
2-(4-methylsulfonylpiperazin-1-yl)-5-pyridin-2-yl-1,3,4-thiadiazole
CID 133467685
2-[4-(ethoxymethyl)piperidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
CID 75477890
3,5-dimethyl-4-[[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
CID 133467725
ethyl 6-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyridine-3-carboxylate
CID 133468294
2-pyridin-2-yl-5-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazole
CID 133476364
2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
CID 133467171
methyl 2-[1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]acetate
CID 75477877
1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)azetidine-3-carboxylic acid
CID 122064429
(3-hydroxyphenyl)-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 133443143
2-[(3S,4S)-4-methyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]acetic acid
CID 154771477

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-1,4-diazepan-1-yl)-5-pyridin-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-(4-ethyl-1,4-diazepan-1-yl)-5-pyridin-2-yl-1,3,4-thiadiazole (CID 133454665) is 2-(4-ethyl-1,4-diazepan-1-yl)-5-pyridin-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-ethyl-1,4-diazepan-1-yl)-5-pyridin-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-ethyl-1,4-diazepan-1-yl)-5-pyridin-2-yl-1,3,4-thiadiazole is CCN1CCCN(c2nnc(-c3ccccn3)s2)CC1.
What is the InChIKey of 2-(4-ethyl-1,4-diazepan-1-yl)-5-pyridin-2-yl-1,3,4-thiadiazole?
The InChIKey is JRZPWKKIQSICLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5S/c1-2-18-8-5-9-19(11-10-18)14-17-16-13(20-14)12-6-3-4-7-15-12/h3-4,6-7H,2,5,8-11H2,1H3.
What are the key properties of 2-(4-ethyl-1,4-diazepan-1-yl)-5-pyridin-2-yl-1,3,4-thiadiazole?
2-(4-ethyl-1,4-diazepan-1-yl)-5-pyridin-2-yl-1,3,4-thiadiazole has a molecular weight of 289.41 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-1,4-diazepan-1-yl)-5-pyridin-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 133454665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).