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

C17H26N4OS — CID 98349658

IUPAC2-[(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
SMILESCc1nsc(N2CCCN(C(=O)C[C@H]3C[C@@H]4CC[C@@H]3C4)CC2)n1
InChIInChI=1S/C17H26N4OS/c1-12-18-17(23-19-12)21-6-2-5-20(7-8-21)16(22)11-15-10-13-3-4-14(15)9-13/h13-15H,2-11H2,1H3/t13-,14-,15-/m1/s1
InChIKeyXNBWDTBBJMZSIM-RBSFLKMASA-N
MW334.49 g/mol
LogP2.71
Rot. Bonds3

About 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

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 (PubChem CID 98349658) has the molecular formula C17H26N4OS and a molecular weight of 334.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID98349658
Molecular FormulaC17H26N4OS
Molecular Weight334.49 g/mol
Exact Mass334.18
IUPAC Name2-[(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
SMILESCc1nsc(N2CCCN(C(=O)C[C@H]3C[C@@H]4CC[C@@H]3C4)CC2)n1
InChIInChI=1S/C17H26N4OS/c1-12-18-17(23-19-12)21-6-2-5-20(7-8-21)16(22)11-15-10-13-3-4-14(15)9-13/h13-15H,2-11H2,1H3/t13-,14-,15-/m1/s1
InChIKeyXNBWDTBBJMZSIM-RBSFLKMASA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nsc(N2CCCN(C(=O)C[C@H]3C[C@@H]4CC[C@@H]3C4)CC2)n1.
What is the InChIKey of 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?
The InChIKey is XNBWDTBBJMZSIM-RBSFLKMASA-N. The full InChI is InChI=1S/C17H26N4OS/c1-12-18-17(23-19-12)21-6-2-5-20(7-8-21)16(22)11-15-10-13-3-4-14(15)9-13/h13-15H,2-11H2,1H3/t13-,14-,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 334.49 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98349658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).