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

C19H22N2O3S2 — CID 78779871

IUPACmethyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(CSc3nc(C)cs3)cc2)CC1
InChIInChI=1S/C19H22N2O3S2/c1-13-11-25-19(20-13)26-12-14-3-5-15(6-4-14)17(22)21-9-7-16(8-10-21)18(23)24-2/h3-6,11,16H,7-10,12H2,1-2H3
InChIKeyYIBMTJYDBNACIG-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.77
Rot. Bonds5

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

methyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate (PubChem CID 78779871) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is methyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
PubChem CID78779871
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Namemethyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(CSc3nc(C)cs3)cc2)CC1
InChIInChI=1S/C19H22N2O3S2/c1-13-11-25-19(20-13)26-12-14-3-5-15(6-4-14)17(22)21-9-7-16(8-10-21)18(23)24-2/h3-6,11,16H,7-10,12H2,1-2H3
InChIKeyYIBMTJYDBNACIG-UHFFFAOYSA-N
XLogP3.77
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 27554830
(3-anilinopyrrolidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 56503943
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 30952784
N-(3-methoxypropyl)-2-[4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]acetamide
CID 55429028
2-[4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]-N-propylacetamide
CID 134014577
methyl 1-[4-(bromomethyl)benzoyl]piperidine-4-carboxylate
CID 102850825
N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 55639331
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
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 55960096
ethyl 1-[4-[(4-methylphenyl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 3470686
N-[3-(2-methoxyethoxy)propyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 55437968

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate (CID 78779871) is methyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2ccc(CSc3nc(C)cs3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate?
The InChIKey is YIBMTJYDBNACIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-13-11-25-19(20-13)26-12-14-3-5-15(6-4-14)17(22)21-9-7-16(8-10-21)18(23)24-2/h3-6,11,16H,7-10,12H2,1-2H3.
What are the key properties of methyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate?
methyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate has a molecular weight of 390.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 78779871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).