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

C17H26N4OS — CID 98799569

IUPAC[(1S,2S,4S)-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)[C@H]3C[C@H]4CC[C@H]3C4)CC2)n1
InChIInChI=1S/C17H26N4OS/c1-2-15-18-17(23-19-15)21-7-3-6-20(8-9-21)16(22)14-11-12-4-5-13(14)10-12/h12-14H,2-11H2,1H3/t12-,13-,14-/m0/s1
InChIKeyGBRNVKKRMZIHKV-IHRRRGAJSA-N
MW334.49 g/mol
LogP2.58
Rot. Bonds3

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

[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 98799569) has the molecular formula C17H26N4OS and a molecular weight of 334.49 g/mol. Its IUPAC name is [(1S,2S,4S)-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[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
PubChem CID98799569
Molecular FormulaC17H26N4OS
Molecular Weight334.49 g/mol
Exact Mass334.18
IUPAC Name[(1S,2S,4S)-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)[C@H]3C[C@H]4CC[C@H]3C4)CC2)n1
InChIInChI=1S/C17H26N4OS/c1-2-15-18-17(23-19-15)21-7-3-6-20(8-9-21)16(22)14-11-12-4-5-13(14)10-12/h12-14H,2-11H2,1H3/t12-,13-,14-/m0/s1
InChIKeyGBRNVKKRMZIHKV-IHRRRGAJSA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,2S,4S)-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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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-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 [(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) is [(1S,2S,4S)-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 [(1S,2S,4S)-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 [(1S,2S,4S)-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)[C@H]3C[C@H]4CC[C@H]3C4)CC2)n1.
What is the InChIKey of [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is GBRNVKKRMZIHKV-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H26N4OS/c1-2-15-18-17(23-19-15)21-7-3-6-20(8-9-21)16(22)14-11-12-4-5-13(14)10-12/h12-14H,2-11H2,1H3/t12-,13-,14-/m0/s1.
What are the key properties of [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
[(1S,2S,4S)-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 334.49 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-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 98799569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).