(2S)-N-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide

C20H18N4O — CID 42641781

IUPAC(2S)-N-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide
SMILESN#Cc1cccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCN3)cc2)c1
InChIInChI=1S/C20H18N4O/c21-12-15-2-1-3-17(10-15)16-6-4-14(5-7-16)11-18(13-22)24-20(25)19-8-9-23-19/h1-7,10,18-19,23H,8-9,11H2,(H,24,25)/t18-,19-/m0/s1
InChIKeyDRURYWRTLIVHOR-OALUTQOASA-N
MW330.39 g/mol
LogP2.14
Rot. Bonds5

About (2S)-N-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide

(2S)-N-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide (PubChem CID 42641781) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide
PubChem CID42641781
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide
SMILESN#Cc1cccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCN3)cc2)c1
InChIInChI=1S/C20H18N4O/c21-12-15-2-1-3-17(10-15)16-6-4-14(5-7-16)11-18(13-22)24-20(25)19-8-9-23-19/h1-7,10,18-19,23H,8-9,11H2,(H,24,25)/t18-,19-/m0/s1
InChIKeyDRURYWRTLIVHOR-OALUTQOASA-N
XLogP2.14
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155561515
N-[(1S)-2-[4-(3-chlorophenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
CID 67269258
2-amino-N-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]cyclohexane-1-carboxamide
CID 134134473
(2S)-N-[(1S)-1-cyano-2-[4-(4-hydroxyphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 42641891
(2S)-N-[(1S)-2-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
CID 42642000
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)-2-[4-[3-[amino(methylsulfonyl)methyl]phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67055007
(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
(3S,8aS)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
CID 164621930
(2S)-N-[(1S)-1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]piperidine-2-carboxamide
CID 42642227

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide (CID 42641781) is (2S)-N-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide is N#Cc1cccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCN3)cc2)c1.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide?
The InChIKey is DRURYWRTLIVHOR-OALUTQOASA-N. The full InChI is InChI=1S/C20H18N4O/c21-12-15-2-1-3-17(10-15)16-6-4-14(5-7-16)11-18(13-22)24-20(25)19-8-9-23-19/h1-7,10,18-19,23H,8-9,11H2,(H,24,25)/t18-,19-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide?
(2S)-N-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide is sourced from PubChem (CID 42641781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).