(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C17H23N5O2S — CID 133120732

IUPAC(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCc1nnc(N2C[C@H]3CC[C@@H](C2)N(Cc2c(C)noc2C)C3=O)s1
InChIInChI=1S/C17H23N5O2S/c1-4-15-18-19-17(25-15)21-7-12-5-6-13(8-21)22(16(12)23)9-14-10(2)20-24-11(14)3/h12-13H,4-9H2,1-3H3/t12-,13+/m1/s1
InChIKeyNHRSJNHQCRCTQN-OLZOCXBDSA-N
MW361.47 g/mol
LogP2.33
Rot. Bonds4

About (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133120732) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133120732
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCc1nnc(N2C[C@H]3CC[C@@H](C2)N(Cc2c(C)noc2C)C3=O)s1
InChIInChI=1S/C17H23N5O2S/c1-4-15-18-19-17(25-15)21-7-12-5-6-13(8-21)22(16(12)23)9-14-10(2)20-24-11(14)3/h12-13H,4-9H2,1-3H3/t12-,13+/m1/s1
InChIKeyNHRSJNHQCRCTQN-OLZOCXBDSA-N
XLogP2.33
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Related Compounds

(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111999
6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 78082370
(1R,5S)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111476
6-[(1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-2-carbonitrile
CID 70721833
(1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(7H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70714600
(1S,5R)-N-cyclopentyl-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 70718151
6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-methyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 156604861
(1S,5R)-3-[2-(cyclopropylmethylsulfanyl)acetyl]-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72918931
(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(4-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133125537
(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-methyl-1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133112584
(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-methyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133109882
(1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-oxo-1H-pyrazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70712568

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133120732) is (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one is CCc1nnc(N2C[C@H]3CC[C@@H](C2)N(Cc2c(C)noc2C)C3=O)s1.
What is the InChIKey of (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is NHRSJNHQCRCTQN-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-4-15-18-19-17(25-15)21-7-12-5-6-13(8-21)22(16(12)23)9-14-10(2)20-24-11(14)3/h12-13H,4-9H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 361.47 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133120732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).