ethyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate

C20H24N2O3S2 — CID 27554830

IUPACethyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(CSc3nc(C)cs3)cc2)CC1
InChIInChI=1S/C20H24N2O3S2/c1-3-25-19(24)17-8-10-22(11-9-17)18(23)16-6-4-15(5-7-16)13-27-20-21-14(2)12-26-20/h4-7,12,17H,3,8-11,13H2,1-2H3
InChIKeyZLXYUEYNKLMSGQ-UHFFFAOYSA-N
MW404.56 g/mol
LogP4.16
Rot. Bonds6

About ethyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate

ethyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate (PubChem CID 27554830) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is ethyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
PubChem CID27554830
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Nameethyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(CSc3nc(C)cs3)cc2)CC1
InChIInChI=1S/C20H24N2O3S2/c1-3-25-19(24)17-8-10-22(11-9-17)18(23)16-6-4-15(5-7-16)13-27-20-21-14(2)12-26-20/h4-7,12,17H,3,8-11,13H2,1-2H3
InChIKeyZLXYUEYNKLMSGQ-UHFFFAOYSA-N
XLogP4.16
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 78779871
ethyl 1-[4-[(4-methylphenyl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 3470686
ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43333531
(3-anilinopyrrolidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 56503943
2-[4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]-N-propylacetamide
CID 134014577
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 30952784
3-[1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidin-4-yl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione
CID 135996423
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 134063523
ethyl 1-(2-methylpyrimidine-5-carbonyl)piperidine-4-carboxylate
CID 155405233
N-(3-methoxypropyl)-2-[4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]acetamide
CID 55429028
ethyl 1-[4-(imidazol-1-ylmethyl)benzoyl]piperidine-4-carboxylate
CID 43923306
ethyl 1-[4-[[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 3452767

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate (CID 27554830) is ethyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc(CSc3nc(C)cs3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate?
The InChIKey is ZLXYUEYNKLMSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-3-25-19(24)17-8-10-22(11-9-17)18(23)16-6-4-15(5-7-16)13-27-20-21-14(2)12-26-20/h4-7,12,17H,3,8-11,13H2,1-2H3.
What are the key properties of ethyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate?
ethyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate has a molecular weight of 404.56 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 27554830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).