(3-methoxyphenyl)-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C19H23N3O2S — CID 70761678

IUPAC(3-methoxyphenyl)-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCOc1cccc(C(=O)N2C[C@H]3CC[C@@H]2CN(Cc2cscn2)C3)c1
InChIInChI=1S/C19H23N3O2S/c1-24-18-4-2-3-15(7-18)19(23)22-9-14-5-6-17(22)11-21(8-14)10-16-12-25-13-20-16/h2-4,7,12-14,17H,5-6,8-11H2,1H3/t14-,17+/m0/s1
InChIKeyKKVRLMKUWNUVGG-WMLDXEAASA-N
MW357.48 g/mol
LogP2.89
Rot. Bonds4

About (3-methoxyphenyl)-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

(3-methoxyphenyl)-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 70761678) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is (3-methoxyphenyl)-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID70761678
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name(3-methoxyphenyl)-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCOc1cccc(C(=O)N2C[C@H]3CC[C@@H]2CN(Cc2cscn2)C3)c1
InChIInChI=1S/C19H23N3O2S/c1-24-18-4-2-3-15(7-18)19(23)22-9-14-5-6-17(22)11-21(8-14)10-16-12-25-13-20-16/h2-4,7,12-14,17H,5-6,8-11H2,1H3/t14-,17+/m0/s1
InChIKeyKKVRLMKUWNUVGG-WMLDXEAASA-N
XLogP2.89
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-methylthiophen-3-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 78082657
(4-chlorophenyl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 164641942
(5-methoxyfuran-2-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 78085998
2-ethoxy-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 70705130
(1S,5R)-N-ethyl-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72851001
(1S,5R)-N-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72841840
(4-methoxyphenyl)-[1-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]piperidin-4-yl]methanone
CID 25475563
(4S)-3-(3-methoxybenzoyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 50831297
5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
CID 72922203
(3,5-difluorophenyl)-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72931454
N-phenyl-2-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
CID 72911265
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4-methoxy-3-methylphenyl)methanone
CID 70780531

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 70761678) is (3-methoxyphenyl)-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is COc1cccc(C(=O)N2C[C@H]3CC[C@@H]2CN(Cc2cscn2)C3)c1.
What is the InChIKey of (3-methoxyphenyl)-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is KKVRLMKUWNUVGG-WMLDXEAASA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-24-18-4-2-3-15(7-18)19(23)22-9-14-5-6-17(22)11-21(8-14)10-16-12-25-13-20-16/h2-4,7,12-14,17H,5-6,8-11H2,1H3/t14-,17+/m0/s1.
What are the key properties of (3-methoxyphenyl)-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
(3-methoxyphenyl)-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 357.48 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 70761678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).