[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone

C16H22N4O2S — CID 95342023

IUPAC[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone
SMILESCCc1nccn1[C@H]1CCCN(C(=O)c2csc(COC)n2)C1
InChIInChI=1S/C16H22N4O2S/c1-3-14-17-6-8-20(14)12-5-4-7-19(9-12)16(21)13-11-23-15(18-13)10-22-2/h6,8,11-12H,3-5,7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyPFANRWVKXJUDOQ-LBPRGKRZSA-N
MW334.45 g/mol
LogP2.53
Rot. Bonds5

About [(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone

[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone (PubChem CID 95342023) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is [(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone
PubChem CID95342023
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone
SMILESCCc1nccn1[C@H]1CCCN(C(=O)c2csc(COC)n2)C1
InChIInChI=1S/C16H22N4O2S/c1-3-14-17-6-8-20(14)12-5-4-7-19(9-12)16(21)13-11-23-15(18-13)10-22-2/h6,8,11-12H,3-5,7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyPFANRWVKXJUDOQ-LBPRGKRZSA-N
XLogP2.53
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 95341014
[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone
CID 95978658
1-[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-ethylsulfonylethanone
CID 95343440
2-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]ethanone;dihydrochloride
CID 119881391
[3-(4-ethylphenyl)pyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone
CID 136544722
(1-aminocyclopropyl)-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
CID 119881342
(2S)-2-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119881387
3-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120503836
(3,5-dimethyl-1,2-oxazol-4-yl)-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
CID 56779723
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
CID 56779726
1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704387
1-[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-propylsulfonylethanone
CID 95341954

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone (CID 95342023) is [(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone is CCc1nccn1[C@H]1CCCN(C(=O)c2csc(COC)n2)C1.
What is the InChIKey of [(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is PFANRWVKXJUDOQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-3-14-17-6-8-20(14)12-5-4-7-19(9-12)16(21)13-11-23-15(18-13)10-22-2/h6,8,11-12H,3-5,7,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of [(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone?
[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 334.45 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 95342023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).