(1S,5R)-3-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C18H23N5O2S — CID 72853382

IUPAC(1S,5R)-3-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCc1[nH]nc(C(=O)N2C[C@@H]3CC[C@H](C2)N(Cc2cscn2)C3=O)c1C
InChIInChI=1S/C18H23N5O2S/c1-3-15-11(2)16(21-20-15)18(25)22-6-12-4-5-14(8-22)23(17(12)24)7-13-9-26-10-19-13/h9-10,12,14H,3-8H2,1-2H3,(H,20,21)/t12-,14+/m0/s1
InChIKeyKCDCVKORGIYSMH-GXTWGEPZSA-N
MW373.48 g/mol
LogP2.00
Rot. Bonds4

About (1S,5R)-3-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 72853382) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is (1S,5R)-3-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID72853382
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name(1S,5R)-3-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCc1[nH]nc(C(=O)N2C[C@@H]3CC[C@H](C2)N(Cc2cscn2)C3=O)c1C
InChIInChI=1S/C18H23N5O2S/c1-3-15-11(2)16(21-20-15)18(25)22-6-12-4-5-14(8-22)23(17(12)24)7-13-9-26-10-19-13/h9-10,12,14H,3-8H2,1-2H3,(H,20,21)/t12-,14+/m0/s1
InChIKeyKCDCVKORGIYSMH-GXTWGEPZSA-N
XLogP2.00
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,5R)-3-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Related Compounds

(1S,5R)-3-(3-hydroxy-4-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72940386
(1S,5R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72934464
(1S,5R)-3-(2-oxo-1H-pyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70775080
(1S,5R)-3-(3-ethoxypropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70781622
(1S,5R)-3-(6-cyclobutyl-4-methyl-2-oxopyran-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 170507459
(1S,5R)-3-(6-aminopyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70753551
(1S,5R)-N-(4-methylphenyl)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 70781689
3-(3-chlorobenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 156604591
benzyl (1R,5S)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 164638289
(1S,5R)-N-benzyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72869841
(1S,5R)-3-(6-hydroxyhexyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70733377
(1S,5R)-3-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70749625

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 72853382) is (1S,5R)-3-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is CCc1[nH]nc(C(=O)N2C[C@@H]3CC[C@H](C2)N(Cc2cscn2)C3=O)c1C.
What is the InChIKey of (1S,5R)-3-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is KCDCVKORGIYSMH-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-3-15-11(2)16(21-20-15)18(25)22-6-12-4-5-14(8-22)23(17(12)24)7-13-9-26-10-19-13/h9-10,12,14H,3-8H2,1-2H3,(H,20,21)/t12-,14+/m0/s1.
What are the key properties of (1S,5R)-3-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 373.48 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 72853382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).