1-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]piperidine-1,4-dicarboxamide

C18H27N3O2S — CID 95347473

IUPAC1-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]piperidine-1,4-dicarboxamide
SMILESCC(C)Sc1ccc([C@H](C)NC(=O)N2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C18H27N3O2S/c1-12(2)24-16-6-4-14(5-7-16)13(3)20-18(23)21-10-8-15(9-11-21)17(19)22/h4-7,12-13,15H,8-11H2,1-3H3,(H2,19,22)(H,20,23)/t13-/m0/s1
InChIKeyGDJUJQXTVLJENB-ZDUSSCGKSA-N
MW349.50 g/mol
LogP3.15
Rot. Bonds5

About 1-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]piperidine-1,4-dicarboxamide

1-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]piperidine-1,4-dicarboxamide (PubChem CID 95347473) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]piperidine-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]piperidine-1,4-dicarboxamide
PubChem CID95347473
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name1-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]piperidine-1,4-dicarboxamide
SMILESCC(C)Sc1ccc([C@H](C)NC(=O)N2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C18H27N3O2S/c1-12(2)24-16-6-4-14(5-7-16)13(3)20-18(23)21-10-8-15(9-11-21)17(19)22/h4-7,12-13,15H,8-11H2,1-3H3,(H2,19,22)(H,20,23)/t13-/m0/s1
InChIKeyGDJUJQXTVLJENB-ZDUSSCGKSA-N
XLogP3.15
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[(dimethylamino)methyl]-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]pyrrolidine-1-carboxamide
CID 99626946
1-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-1,4-dicarboxamide
CID 94492379
1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-[1-(4-propan-2-ylsulfanylphenyl)ethyl]urea
CID 86889681
1-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]piperidine-1,4-dicarboxamide
CID 56808444
1-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]piperidine-4-carboxylic acid
CID 122011951
N-[1-(4-ethylsulfanylphenyl)ethyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111438676
1-N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]piperidine-1,4-dicarboxamide
CID 25469814
1-N-benzhydrylpiperidine-1,4-dicarboxamide
CID 108867553
1-[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]piperidine-4-carboxamide
CID 848339
4-acetamido-N-[(1S)-1-(4-ethylsulfanylphenyl)ethyl]piperidine-1-carboxamide
CID 95977786
N-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidine-1-carboxamide
CID 94647353
1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011943

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]piperidine-1,4-dicarboxamide?
The IUPAC name of 1-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]piperidine-1,4-dicarboxamide (CID 95347473) is 1-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]piperidine-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]piperidine-1,4-dicarboxamide?
The canonical SMILES for 1-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]piperidine-1,4-dicarboxamide is CC(C)Sc1ccc([C@H](C)NC(=O)N2CCC(C(N)=O)CC2)cc1.
What is the InChIKey of 1-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]piperidine-1,4-dicarboxamide?
The InChIKey is GDJUJQXTVLJENB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-12(2)24-16-6-4-14(5-7-16)13(3)20-18(23)21-10-8-15(9-11-21)17(19)22/h4-7,12-13,15H,8-11H2,1-3H3,(H2,19,22)(H,20,23)/t13-/m0/s1.
What are the key properties of 1-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]piperidine-1,4-dicarboxamide?
1-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]piperidine-1,4-dicarboxamide has a molecular weight of 349.50 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]piperidine-1,4-dicarboxamide is sourced from PubChem (CID 95347473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).