[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4-propylthiadiazol-5-yl)methanone

C14H22N4OS — CID 91765091

IUPAC[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4-propylthiadiazol-5-yl)methanone
SMILESCCCc1nnsc1C(=O)N1[C@@H]2CC[C@H]1CN(C)CC2
InChIInChI=1S/C14H22N4OS/c1-3-4-12-13(20-16-15-12)14(19)18-10-5-6-11(18)9-17(2)8-7-10/h10-11H,3-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyQWJMVADBQCIZCH-MNOVXSKESA-N
MW294.42 g/mol
LogP1.80
Rot. Bonds3

About [(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4-propylthiadiazol-5-yl)methanone

[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4-propylthiadiazol-5-yl)methanone (PubChem CID 91765091) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is [(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4-propylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4-propylthiadiazol-5-yl)methanone
PubChem CID91765091
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4-propylthiadiazol-5-yl)methanone
SMILESCCCc1nnsc1C(=O)N1[C@@H]2CC[C@H]1CN(C)CC2
InChIInChI=1S/C14H22N4OS/c1-3-4-12-13(20-16-15-12)14(19)18-10-5-6-11(18)9-17(2)8-7-10/h10-11H,3-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyQWJMVADBQCIZCH-MNOVXSKESA-N
XLogP1.80
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(azepan-1-yl)ethyl]-4-ethylthiadiazole-5-carboxamide
CID 47168544
N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-4-propyl-1,2,3-thiadiazole-5-carboxamide
CID 71789237
1-[4-(4-Ethylthiadiazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 53505982
(3-Fluoro-8-azabicyclo[3.2.1]octan-8-yl)-(4-propylthiadiazol-5-yl)methanone
CID 137890027
(4-Cyclobutyl-1,4-diazepan-1-yl)(4-propyl-1,2,3-thiadiazol-5-yl)methanone
CID 131703065
N-cyclohexyl-N-methyl-4-propylthiadiazole-5-carboxamide
CID 145797787
4-ethyl-N-[2-(2-oxoazepan-1-yl)ethyl]thiadiazole-5-carboxamide
CID 39513900
2-[4-(4-ethylthiadiazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 40067494
4-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]thiadiazole-5-carboxamide
CID 45802429
[2-(Azepan-1-ylmethyl)piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 46957328
4-ethyl-N-(2-pyrrolidin-1-ylpropyl)thiadiazole-5-carboxamide
CID 47031097
Azepan-1-yl-(4-ethylthiadiazol-5-yl)methanone
CID 53503023

Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4-propylthiadiazol-5-yl)methanone?
The IUPAC name of [(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4-propylthiadiazol-5-yl)methanone (CID 91765091) is [(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4-propylthiadiazol-5-yl)methanone.
What is the SMILES notation for [(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4-propylthiadiazol-5-yl)methanone?
The canonical SMILES for [(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4-propylthiadiazol-5-yl)methanone is CCCc1nnsc1C(=O)N1[C@@H]2CC[C@H]1CN(C)CC2.
What is the InChIKey of [(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4-propylthiadiazol-5-yl)methanone?
The InChIKey is QWJMVADBQCIZCH-MNOVXSKESA-N. The full InChI is InChI=1S/C14H22N4OS/c1-3-4-12-13(20-16-15-12)14(19)18-10-5-6-11(18)9-17(2)8-7-10/h10-11H,3-9H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of [(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4-propylthiadiazol-5-yl)methanone?
[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4-propylthiadiazol-5-yl)methanone has a molecular weight of 294.42 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4-propylthiadiazol-5-yl)methanone is sourced from PubChem (CID 91765091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).