methyl 2-[2-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]sulfanylpropanoate

C23H28N2O3S — CID 55870843

IUPACmethyl 2-[2-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H28N2O3S/c1-17(23(27)28-2)29-21-11-7-6-10-20(21)22(26)24-19-12-14-25(15-13-19)16-18-8-4-3-5-9-18/h3-11,17,19H,12-16H2,1-2H3,(H,24,26)
InChIKeyGKZUGDDMKXUUGL-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.73
Rot. Bonds7

About methyl 2-[2-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]sulfanylpropanoate

methyl 2-[2-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]sulfanylpropanoate (PubChem CID 55870843) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is methyl 2-[2-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]sulfanylpropanoate
PubChem CID55870843
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Namemethyl 2-[2-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H28N2O3S/c1-17(23(27)28-2)29-21-11-7-6-10-20(21)22(26)24-19-12-14-25(15-13-19)16-18-8-4-3-5-9-18/h3-11,17,19H,12-16H2,1-2H3,(H,24,26)
InChIKeyGKZUGDDMKXUUGL-UHFFFAOYSA-N
XLogP3.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-[2-[[1-(tert-butylcarbamoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoate
CID 97254625
2-(aminomethyl)-N-(1-benzylpiperidin-4-yl)benzamide
CID 110451979
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)propanamide
CID 770488
2-[2-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoic acid
CID 120551828
2-amino-N-(1-benzylpiperidin-4-yl)pyridine-3-carboxamide
CID 110451976
methyl (2S,3R)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoate
CID 7529321
N-(1-benzylpiperidin-4-yl)-4-propan-2-ylbenzamide
CID 26681867
N-(1-benzylpiperidin-4-yl)-4-methoxybenzamide
CID 799331
2-anilino-N-(1-benzylpiperidin-4-yl)benzamide
CID 27673255
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;dihydrochloride
CID 119827622
N-(1-benzylpiperidin-4-yl)-2-methoxyacetamide
CID 836236
N-(1-benzylpiperidin-4-yl)-2-methyl-5-methylsulfanylbenzamide
CID 55532512

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]sulfanylpropanoate (CID 55870843) is methyl 2-[2-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]sulfanylpropanoate is COC(=O)C(C)Sc1ccccc1C(=O)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl 2-[2-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]sulfanylpropanoate?
The InChIKey is GKZUGDDMKXUUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-17(23(27)28-2)29-21-11-7-6-10-20(21)22(26)24-19-12-14-25(15-13-19)16-18-8-4-3-5-9-18/h3-11,17,19H,12-16H2,1-2H3,(H,24,26).
What are the key properties of methyl 2-[2-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]sulfanylpropanoate?
methyl 2-[2-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]sulfanylpropanoate has a molecular weight of 412.56 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 55870843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).