2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

C16H25N5OS2 — CID 133137943

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESNc1nnc(SCC(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)s1
InChIInChI=1S/C16H25N5OS2/c17-15-18-19-16(24-15)23-10-14(22)21-8-12-4-5-13(9-21)20(7-12)6-11-2-1-3-11/h11-13H,1-10H2,(H2,17,18)/t12-,13-/m0/s1
InChIKeyRFXCCMBAPCSQHZ-STQMWFEESA-N
MW367.54 g/mol
LogP1.94
Rot. Bonds5

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (PubChem CID 133137943) has the molecular formula C16H25N5OS2 and a molecular weight of 367.54 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
PubChem CID133137943
Molecular FormulaC16H25N5OS2
Molecular Weight367.54 g/mol
Exact Mass367.15
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESNc1nnc(SCC(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)s1
InChIInChI=1S/C16H25N5OS2/c17-15-18-19-16(24-15)23-10-14(22)21-8-12-4-5-13(9-21)20(7-12)6-11-2-1-3-11/h11-13H,1-10H2,(H2,17,18)/t12-,13-/m0/s1
InChIKeyRFXCCMBAPCSQHZ-STQMWFEESA-N
XLogP1.94
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone with MolForge

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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133118101
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8633678
1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 133122695
[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 133114377
1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethanone
CID 70733475
[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-propylthiadiazol-5-yl)methanone
CID 133127536
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-piperazin-1-ylethanone
CID 43842181
1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 72856646
N-[[1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]piperidin-3-yl]methyl]thiophene-2-carboxamide
CID 131913902
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3S)-3-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 30580879
2-(4-acetylphenoxy)-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133127908
1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
CID 133138453

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (CID 133137943) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is Nc1nnc(SCC(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)s1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The InChIKey is RFXCCMBAPCSQHZ-STQMWFEESA-N. The full InChI is InChI=1S/C16H25N5OS2/c17-15-18-19-16(24-15)23-10-14(22)21-8-12-4-5-13(9-21)20(7-12)6-11-2-1-3-11/h11-13H,1-10H2,(H2,17,18)/t12-,13-/m0/s1.
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone has a molecular weight of 367.54 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is sourced from PubChem (CID 133137943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).