[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone

C14H23N5OS — CID 119899809

IUPAC[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone
SMILESCCc1nsc(N2CCCN(C(=O)C3CCNC3)CC2)n1
InChIInChI=1S/C14H23N5OS/c1-2-12-16-14(21-17-12)19-7-3-6-18(8-9-19)13(20)11-4-5-15-10-11/h11,15H,2-10H2,1H3
InChIKeyNXPDHGJEAKQKGK-UHFFFAOYSA-N
MW309.44 g/mol
LogP0.75
Rot. Bonds3

About [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone

[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone (PubChem CID 119899809) has the molecular formula C14H23N5OS and a molecular weight of 309.44 g/mol. Its IUPAC name is [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone.

Molecular Properties

Compound Name[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone
PubChem CID119899809
Molecular FormulaC14H23N5OS
Molecular Weight309.44 g/mol
Exact Mass309.16
IUPAC Name[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone
SMILESCCc1nsc(N2CCCN(C(=O)C3CCNC3)CC2)n1
InChIInChI=1S/C14H23N5OS/c1-2-12-16-14(21-17-12)19-7-3-6-18(8-9-19)13(20)11-4-5-15-10-11/h11,15H,2-10H2,1H3
InChIKeyNXPDHGJEAKQKGK-UHFFFAOYSA-N
XLogP0.75
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopentyl-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 133332977
[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-piperidin-3-ylmethanone
CID 119894196
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-morpholin-2-ylmethanone
CID 119893646
cyclopropyl-[4-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 133499006
[(2S,5S)-5-ethyloxolan-2-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 96539253
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 119899765
2-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 119899756
[(9R)-1,4-dioxaspiro[4.4]nonan-9-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 124731165
[(1R,2S)-2-aminocyclopentyl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 124684780
pyrrolidin-1-yl(pyrrolidin-3-yl)methanone;hydrochloride
CID 67294247
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxypiperidin-4-yl)methanone;dihydrochloride
CID 119899792
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 5162481

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone?
The IUPAC name of [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone (CID 119899809) is [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone.
What is the SMILES notation for [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone?
The canonical SMILES for [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone is CCc1nsc(N2CCCN(C(=O)C3CCNC3)CC2)n1.
What is the InChIKey of [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone?
The InChIKey is NXPDHGJEAKQKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS/c1-2-12-16-14(21-17-12)19-7-3-6-18(8-9-19)13(20)11-4-5-15-10-11/h11,15H,2-10H2,1H3.
What are the key properties of [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone?
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone has a molecular weight of 309.44 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone is sourced from PubChem (CID 119899809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).