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

C19H27N5OS — CID 133114644

IUPAC(1R,5S)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCn1nc(C)c(CN2C[C@H]3CC[C@@H](C2)N(Cc2cscn2)C3=O)c1C
InChIInChI=1S/C19H27N5OS/c1-4-24-14(3)18(13(2)21-24)10-22-7-15-5-6-17(9-22)23(19(15)25)8-16-11-26-12-20-16/h11-12,15,17H,4-10H2,1-3H3/t15-,17+/m1/s1
InChIKeyHKPIQZKETBXGKD-WBVHZDCISA-N
MW373.53 g/mol
LogP2.60
Rot. Bonds5

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

(1R,5S)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133114644) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is (1R,5S)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133114644
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name(1R,5S)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCn1nc(C)c(CN2C[C@H]3CC[C@@H](C2)N(Cc2cscn2)C3=O)c1C
InChIInChI=1S/C19H27N5OS/c1-4-24-14(3)18(13(2)21-24)10-22-7-15-5-6-17(9-22)23(19(15)25)8-16-11-26-12-20-16/h11-12,15,17H,4-10H2,1-3H3/t15-,17+/m1/s1
InChIKeyHKPIQZKETBXGKD-WBVHZDCISA-N
XLogP2.60
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,5S)-3-[(5-methylfuran-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133127266
(1R,5S)-3-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133138394
(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-(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-(quinolin-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72842974
(1S,5R)-3-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70758572
(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70713760
(1S,5R)-3-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70749625
(1S,5R)-3-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72860393
(1S,5R)-N-(4-methylphenyl)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 70781689
(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-(3-hydroxy-4-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72940386

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133114644) is (1R,5S)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is CCn1nc(C)c(CN2C[C@H]3CC[C@@H](C2)N(Cc2cscn2)C3=O)c1C.
What is the InChIKey of (1R,5S)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is HKPIQZKETBXGKD-WBVHZDCISA-N. The full InChI is InChI=1S/C19H27N5OS/c1-4-24-14(3)18(13(2)21-24)10-22-7-15-5-6-17(9-22)23(19(15)25)8-16-11-26-12-20-16/h11-12,15,17H,4-10H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of (1R,5S)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 373.53 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133114644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).