[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone

C16H22N4O2S2 — CID 97279430

IUPAC[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone
SMILESCOCCn1ccnc1[C@H]1CCCN(C(=O)c2csc(SC)n2)C1
InChIInChI=1S/C16H22N4O2S2/c1-22-9-8-19-7-5-17-14(19)12-4-3-6-20(10-12)15(21)13-11-24-16(18-13)23-2/h5,7,11-12H,3-4,6,8-10H2,1-2H3/t12-/m0/s1
InChIKeyMKXLPKSZOYQMCL-LBPRGKRZSA-N
MW366.51 g/mol
LogP2.73
Rot. Bonds6

About [(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone

[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone (PubChem CID 97279430) has the molecular formula C16H22N4O2S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is [(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone
PubChem CID97279430
Molecular FormulaC16H22N4O2S2
Molecular Weight366.51 g/mol
Exact Mass366.12
IUPAC Name[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone
SMILESCOCCn1ccnc1[C@H]1CCCN(C(=O)c2csc(SC)n2)C1
InChIInChI=1S/C16H22N4O2S2/c1-22-9-8-19-7-5-17-14(19)12-4-3-6-20(10-12)15(21)13-11-24-16(18-13)23-2/h5,7,11-12H,3-4,6,8-10H2,1-2H3/t12-/m0/s1
InChIKeyMKXLPKSZOYQMCL-LBPRGKRZSA-N
XLogP2.73
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 97138196
[4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
CID 72847014
(1,3-dimethylpyrazol-4-yl)-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 97148152
5-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 97282875
[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 97278548
[(3S)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 97273803
[3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-(2-phenylpyrimidin-5-yl)methanone
CID 72858370
(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 97280731
[3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-(1-methylindol-2-yl)methanone
CID 72915978
(4-chloro-2-methylphenyl)-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 97268879
(1,7-dimethylindol-2-yl)-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 97148687
1-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-2-pyridin-4-ylethanone
CID 97131606

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone (CID 97279430) is [(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone is COCCn1ccnc1[C@H]1CCCN(C(=O)c2csc(SC)n2)C1.
What is the InChIKey of [(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone?
The InChIKey is MKXLPKSZOYQMCL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N4O2S2/c1-22-9-8-19-7-5-17-14(19)12-4-3-6-20(10-12)15(21)13-11-24-16(18-13)23-2/h5,7,11-12H,3-4,6,8-10H2,1-2H3/t12-/m0/s1.
What are the key properties of [(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone?
[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone has a molecular weight of 366.51 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 97279430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).