(2S)-N-[(1S)-2-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide

C22H23N3O3 — CID 42642000

IUPAC(2S)-N-[(1S)-2-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc3c(c2)OCO3)cc1)NC(=O)[C@@H]1CCCCN1
InChIInChI=1S/C22H23N3O3/c23-13-18(25-22(26)19-3-1-2-10-24-19)11-15-4-6-16(7-5-15)17-8-9-20-21(12-17)28-14-27-20/h4-9,12,18-19,24H,1-3,10-11,14H2,(H,25,26)/t18-,19-/m0/s1
InChIKeyOOVRUJHUSJHEOI-OALUTQOASA-N
MW377.44 g/mol
LogP2.78
Rot. Bonds5

About (2S)-N-[(1S)-2-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide

(2S)-N-[(1S)-2-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide (PubChem CID 42642000) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
PubChem CID42642000
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(2S)-N-[(1S)-2-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc3c(c2)OCO3)cc1)NC(=O)[C@@H]1CCCCN1
InChIInChI=1S/C22H23N3O3/c23-13-18(25-22(26)19-3-1-2-10-24-19)11-15-4-6-16(7-5-15)17-8-9-20-21(12-17)28-14-27-20/h4-9,12,18-19,24H,1-3,10-11,14H2,(H,25,26)/t18-,19-/m0/s1
InChIKeyOOVRUJHUSJHEOI-OALUTQOASA-N
XLogP2.78
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(1S)-1-cyano-2-[4-(4-hydroxyphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 42641891
N-[(1S)-2-[4-(3-chlorophenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
CID 67269258
(2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155561515
N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide
CID 140544190
N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 67268100
(2S)-N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide
CID 42641559
N-[(1S)-1-cyano-2-[4-(4-hydroxy-2-methylphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 67268900
(2S)-N-[(1S)-1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]piperidine-2-carboxamide
CID 42642227
(2S)-N-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide
CID 42641781
(2S)-N-[(1S)-2-[4-[3-[amino(methylsulfonyl)methyl]phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67055007
(2S)-N-[(1S)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 42640979
N-[1-(1,3-benzodioxol-5-yl)ethyl]piperidine-2-carboxamide
CID 43704400

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-2-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide (CID 42642000) is (2S)-N-[(1S)-2-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-2-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide is N#C[C@H](Cc1ccc(-c2ccc3c(c2)OCO3)cc1)NC(=O)[C@@H]1CCCCN1.
What is the InChIKey of (2S)-N-[(1S)-2-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide?
The InChIKey is OOVRUJHUSJHEOI-OALUTQOASA-N. The full InChI is InChI=1S/C22H23N3O3/c23-13-18(25-22(26)19-3-1-2-10-24-19)11-15-4-6-16(7-5-15)17-8-9-20-21(12-17)28-14-27-20/h4-9,12,18-19,24H,1-3,10-11,14H2,(H,25,26)/t18-,19-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide?
(2S)-N-[(1S)-2-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide is sourced from PubChem (CID 42642000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).