(1S,3S,5S)-2-[(2S)-2-amino-2-(1-benzylsulfonylpiperidin-4-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C20H26N4O3S — CID 71566834

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-2-(1-benzylsulfonylpiperidin-4-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H26N4O3S/c21-12-17-10-16-11-18(16)24(17)20(25)19(22)15-6-8-23(9-7-15)28(26,27)13-14-4-2-1-3-5-14/h1-5,15-19H,6-11,13,22H2/t16-,17+,18+,19+/m1/s1
InChIKeyWPHIRNWHQYLGFP-XWSJACJDSA-N
MW402.52 g/mol
LogP1.07
Rot. Bonds5

About (1S,3S,5S)-2-[(2S)-2-amino-2-(1-benzylsulfonylpiperidin-4-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,3S,5S)-2-[(2S)-2-amino-2-(1-benzylsulfonylpiperidin-4-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 71566834) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-2-(1-benzylsulfonylpiperidin-4-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-amino-2-(1-benzylsulfonylpiperidin-4-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID71566834
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-2-(1-benzylsulfonylpiperidin-4-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H26N4O3S/c21-12-17-10-16-11-18(16)24(17)20(25)19(22)15-6-8-23(9-7-15)28(26,27)13-14-4-2-1-3-5-14/h1-5,15-19H,6-11,13,22H2/t16-,17+,18+,19+/m1/s1
InChIKeyWPHIRNWHQYLGFP-XWSJACJDSA-N
XLogP1.07
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-(1-benzylsulfonylpiperidin-4-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-(1-benzylsulfonylpiperidin-4-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 71566834) is (1S,3S,5S)-2-[(2S)-2-amino-2-(1-benzylsulfonylpiperidin-4-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-amino-2-(1-benzylsulfonylpiperidin-4-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-2-(1-benzylsulfonylpiperidin-4-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-2-(1-benzylsulfonylpiperidin-4-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is WPHIRNWHQYLGFP-XWSJACJDSA-N. The full InChI is InChI=1S/C20H26N4O3S/c21-12-17-10-16-11-18(16)24(17)20(25)19(22)15-6-8-23(9-7-15)28(26,27)13-14-4-2-1-3-5-14/h1-5,15-19H,6-11,13,22H2/t16-,17+,18+,19+/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-2-(1-benzylsulfonylpiperidin-4-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S)-2-amino-2-(1-benzylsulfonylpiperidin-4-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 402.52 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2S)-2-amino-2-(1-benzylsulfonylpiperidin-4-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 71566834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).