N-benzyl-1-[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide

C23H29N3O2S — CID 27106897

IUPACN-benzyl-1-[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
SMILESCSc1ccccc1NC(=O)[C@@H](C)N1CCC(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C23H29N3O2S/c1-17(22(27)25-20-10-6-7-11-21(20)29-2)26-14-12-19(13-15-26)23(28)24-16-18-8-4-3-5-9-18/h3-11,17,19H,12-16H2,1-2H3,(H,24,28)(H,25,27)/t17-/m1/s1
InChIKeyQAZIQKBECHYOKX-QGZVFWFLSA-N
MW411.57 g/mol
LogP3.76
Rot. Bonds7

About N-benzyl-1-[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide

N-benzyl-1-[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide (PubChem CID 27106897) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is N-benzyl-1-[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
PubChem CID27106897
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC NameN-benzyl-1-[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
SMILESCSc1ccccc1NC(=O)[C@@H](C)N1CCC(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C23H29N3O2S/c1-17(22(27)25-20-10-6-7-11-21(20)29-2)26-14-12-19(13-15-26)23(28)24-16-18-8-4-3-5-9-18/h3-11,17,19H,12-16H2,1-2H3,(H,24,28)(H,25,27)/t17-/m1/s1
InChIKeyQAZIQKBECHYOKX-QGZVFWFLSA-N
XLogP3.76
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-1-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 25479597
N-benzyl-1-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 25494160
N-benzyl-1-[1-(2-nitroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 45351239
N-benzyl-1-[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 46631267
1-[1-(benzylamino)-1-oxopropan-2-yl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 46444393
1-[1-(benzylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119906793
N-(4-methyl-2-pyridinyl)-1-[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 55922300
1-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 55838036
N-[(4-fluorophenyl)methyl]-1-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 55839313
1-benzyl-3-(2-methylsulfanylphenyl)urea
CID 47125363
1-(1-anilino-1-oxopropan-2-yl)-N-phenylpiperidine-4-carboxamide
CID 46615473
N-[(4-fluorophenyl)methyl]-1-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-4-carboxamide
CID 55839186

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide (CID 27106897) is N-benzyl-1-[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide is CSc1ccccc1NC(=O)[C@@H](C)N1CCC(C(=O)NCc2ccccc2)CC1.
What is the InChIKey of N-benzyl-1-[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The InChIKey is QAZIQKBECHYOKX-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-17(22(27)25-20-10-6-7-11-21(20)29-2)26-14-12-19(13-15-26)23(28)24-16-18-8-4-3-5-9-18/h3-11,17,19H,12-16H2,1-2H3,(H,24,28)(H,25,27)/t17-/m1/s1.
What are the key properties of N-benzyl-1-[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide?
N-benzyl-1-[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide has a molecular weight of 411.57 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 27106897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).