1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]piperidine-4-carboxylic acid

C17H21N3O3S — CID 122079851

IUPAC1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
SMILESCC(CC#N)Sc1ccccc1NC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C17H21N3O3S/c1-12(6-9-18)24-15-5-3-2-4-14(15)19-17(23)20-10-7-13(8-11-20)16(21)22/h2-5,12-13H,6-8,10-11H2,1H3,(H,19,23)(H,21,22)
InChIKeyRIIWQWMUBBOFEY-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.41
Rot. Bonds5

About 1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]piperidine-4-carboxylic acid

1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]piperidine-4-carboxylic acid (PubChem CID 122079851) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
PubChem CID122079851
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
SMILESCC(CC#N)Sc1ccccc1NC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C17H21N3O3S/c1-12(6-9-18)24-15-5-3-2-4-14(15)19-17(23)20-10-7-13(8-11-20)16(21)22/h2-5,12-13H,6-8,10-11H2,1H3,(H,19,23)(H,21,22)
InChIKeyRIIWQWMUBBOFEY-UHFFFAOYSA-N
XLogP3.41
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079849
1-[2-[2-(1-cyanopropan-2-ylsulfanyl)anilino]-2-oxoethyl]piperidine-4-carboxamide
CID 75467392
N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide
CID 124596231
N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(4-ethoxypiperidin-1-yl)acetamide
CID 97313379
1-[(3-cyano-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122087279
1-[(2-cyano-3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 107799995
1-[(2-bromophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 43318513
N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 97313343
N-[2-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carboxamide
CID 115581860
1-[[2-(cyclopropylmethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122085447
1-[(2-cyclopentylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075791
4-(2,5-dihydropyrrol-1-yl)-N-(2-propan-2-ylsulfanylphenyl)piperidine-1-carboxamide
CID 86803965

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]piperidine-4-carboxylic acid (CID 122079851) is 1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]piperidine-4-carboxylic acid is CC(CC#N)Sc1ccccc1NC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is RIIWQWMUBBOFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-12(6-9-18)24-15-5-3-2-4-14(15)19-17(23)20-10-7-13(8-11-20)16(21)22/h2-5,12-13H,6-8,10-11H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]piperidine-4-carboxylic acid?
1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 347.44 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122079851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).