(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone

C17H27N5OS — CID 119899765

IUPAC(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
SMILESCCc1nsc(N2CCCN(C(=O)C3C4CCC(C4)C3N)CC2)n1
InChIInChI=1S/C17H27N5OS/c1-2-13-19-17(24-20-13)22-7-3-6-21(8-9-22)16(23)14-11-4-5-12(10-11)15(14)18/h11-12,14-15H,2-10,18H2,1H3
InChIKeyGCZDNSRSZPPDTD-UHFFFAOYSA-N
MW349.50 g/mol
LogP1.51
Rot. Bonds3

About (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone

(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 119899765) has the molecular formula C17H27N5OS and a molecular weight of 349.50 g/mol. Its IUPAC name is (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
PubChem CID119899765
Molecular FormulaC17H27N5OS
Molecular Weight349.50 g/mol
Exact Mass349.19
IUPAC Name(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
SMILESCCc1nsc(N2CCCN(C(=O)C3C4CCC(C4)C3N)CC2)n1
InChIInChI=1S/C17H27N5OS/c1-2-13-19-17(24-20-13)22-7-3-6-21(8-9-22)16(23)14-11-4-5-12(10-11)15(14)18/h11-12,14-15H,2-10,18H2,1H3
InChIKeyGCZDNSRSZPPDTD-UHFFFAOYSA-N
XLogP1.51
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

2-Bicyclo[2.2.1]heptanyl-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 71869687
2-(2-Bicyclo[2.2.1]heptanyl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanone
CID 71993921
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanone
CID 98349656
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanone
CID 98349658
[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 98799567
[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 98799569
3-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 113512968
(3-Amino-2-bicyclo[2.2.1]heptanyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119893607
(3-Amino-2-bicyclo[2.2.1]heptanyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 119893608
(3-Amino-2-bicyclo[2.2.1]heptanyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119894217
(3-Amino-2-bicyclo[2.2.1]heptanyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 119894218
(3-Amino-2-bicyclo[2.2.1]heptanyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119895016

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (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) is (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone is CCc1nsc(N2CCCN(C(=O)C3C4CCC(C4)C3N)CC2)n1.
What is the InChIKey of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is GCZDNSRSZPPDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5OS/c1-2-13-19-17(24-20-13)22-7-3-6-21(8-9-22)16(23)14-11-4-5-12(10-11)15(14)18/h11-12,14-15H,2-10,18H2,1H3.
What are the key properties of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 349.50 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 119899765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).