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

C15H17N7S2 — CID 133455049

IUPAC2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
SMILESCc1nsc(N2CCCN(c3nnc(-c4ccccn4)s3)CC2)n1
InChIInChI=1S/C15H17N7S2/c1-11-17-14(24-20-11)21-7-4-8-22(10-9-21)15-19-18-13(23-15)12-5-2-3-6-16-12/h2-3,5-6H,4,7-10H2,1H3
InChIKeyHNABLHSFFVCEDX-UHFFFAOYSA-N
MW359.48 g/mol
LogP2.48
Rot. Bonds3

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

2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole (PubChem CID 133455049) has the molecular formula C15H17N7S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
PubChem CID133455049
Molecular FormulaC15H17N7S2
Molecular Weight359.48 g/mol
Exact Mass359.10
IUPAC Name2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
SMILESCc1nsc(N2CCCN(c3nnc(-c4ccccn4)s3)CC2)n1
InChIInChI=1S/C15H17N7S2/c1-11-17-14(24-20-11)21-7-4-8-22(10-9-21)15-19-18-13(23-15)12-5-2-3-6-16-12/h2-3,5-6H,4,7-10H2,1H3
InChIKeyHNABLHSFFVCEDX-UHFFFAOYSA-N
XLogP2.48
TPSA70.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-ethyl-1,4-diazepan-1-yl)-5-pyridin-2-yl-1,3,4-thiadiazole
CID 133454665
2-(4-methylsulfonylpiperazin-1-yl)-5-pyridin-2-yl-1,3,4-thiadiazole
CID 133467685
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
(2R)-1-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 133486328
2-pyridin-2-yl-5-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazole
CID 133476364
2-[4-(ethoxymethyl)piperidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
CID 75477890
ethyl 6-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyridine-3-carboxylate
CID 133468294
1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-4-pyridin-2-ylbutan-1-one
CID 126788600
2-[(2R)-2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
CID 100687840
1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)azetidine-3-carboxylic acid
CID 122064429
2-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
CID 99822591
(3-hydroxyphenyl)-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 133443143

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole?
The IUPAC name of 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) is 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole is Cc1nsc(N2CCCN(c3nnc(-c4ccccn4)s3)CC2)n1.
What is the InChIKey of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole?
The InChIKey is HNABLHSFFVCEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7S2/c1-11-17-14(24-20-11)21-7-4-8-22(10-9-21)15-19-18-13(23-15)12-5-2-3-6-16-12/h2-3,5-6H,4,7-10H2,1H3.
What are the key properties of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole?
2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole has a molecular weight of 359.48 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 133455049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).