methyl 4-methyl-3-[[3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate

C17H24N2O3S — CID 72889185

IUPACmethyl 4-methyl-3-[[3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)N2CCCC(CSC)C2)c1
InChIInChI=1S/C17H24N2O3S/c1-12-6-7-14(16(20)22-2)9-15(12)18-17(21)19-8-4-5-13(10-19)11-23-3/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,18,21)
InChIKeyCBGVBRZCFAGDNH-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.39
Rot. Bonds4

About methyl 4-methyl-3-[[3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate

methyl 4-methyl-3-[[3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate (PubChem CID 72889185) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is methyl 4-methyl-3-[[3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate
PubChem CID72889185
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Namemethyl 4-methyl-3-[[3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)N2CCCC(CSC)C2)c1
InChIInChI=1S/C17H24N2O3S/c1-12-6-7-14(16(20)22-2)9-15(12)18-17(21)19-8-4-5-13(10-19)11-23-3/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,18,21)
InChIKeyCBGVBRZCFAGDNH-UHFFFAOYSA-N
XLogP3.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-chloro-4-[[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 97274178
1-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074107
N-(2,5-dimethylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 84528566
methyl 3-methyl-4-[[(3R)-3-propoxypiperidine-1-carbonyl]amino]benzoate
CID 95198757
N-(5-carbamoyl-2-methylphenyl)-3-methoxypiperidine-1-carboxamide
CID 118788092
(3S)-N-(5-carbamoyl-2-methylphenyl)-3-methoxypiperidine-1-carboxamide
CID 124606170
3-(hydroxymethyl)-N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 86994889
(3S)-N-(4-cyano-2-ethylphenyl)-3-(methylsulfanylmethyl)piperidine-1-carboxamide
CID 97286423
N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-(methylsulfanylmethyl)piperidine-1-carboxamide
CID 72855924
methyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate
CID 7395646
(3R)-N-[2-(5-methylfuran-2-yl)phenyl]-3-(methylsulfanylmethyl)piperidine-1-carboxamide
CID 97279295
methyl 4-[[(3R)-3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]-3-methylbenzoate
CID 97284330

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate (CID 72889185) is methyl 4-methyl-3-[[3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)N2CCCC(CSC)C2)c1.
What is the InChIKey of methyl 4-methyl-3-[[3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate?
The InChIKey is CBGVBRZCFAGDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-12-6-7-14(16(20)22-2)9-15(12)18-17(21)19-8-4-5-13(10-19)11-23-3/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,18,21).
What are the key properties of methyl 4-methyl-3-[[3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate?
methyl 4-methyl-3-[[3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate has a molecular weight of 336.46 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 72889185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).