2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile

C20H28N4O2S — CID 118297916

IUPAC2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESCS(=O)(=O)N1CC(CC#N)(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C20H28N4O2S/c1-27(25,26)24-14-20(15-24,9-10-21)23-11-7-17(8-12-23)22-19-13-18(19)16-5-3-2-4-6-16/h2-6,17-19,22H,7-9,11-15H2,1H3/t18?,19-/m1/s1
InChIKeyWKZYPDVFDYESLQ-MUMRKEEXSA-N
MW388.54 g/mol
LogP1.52
Rot. Bonds6

About 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile

2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 118297916) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID118297916
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESCS(=O)(=O)N1CC(CC#N)(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C20H28N4O2S/c1-27(25,26)24-14-20(15-24,9-10-21)23-11-7-17(8-12-23)22-19-13-18(19)16-5-3-2-4-6-16/h2-6,17-19,22H,7-9,11-15H2,1H3/t18?,19-/m1/s1
InChIKeyWKZYPDVFDYESLQ-MUMRKEEXSA-N
XLogP1.52
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

US9994546, Example 102
CID 118297864
US9994546, Example 101
CID 118297947
N-((4-fluoro-1-(methylsulfonyl) piperidin-4-yl)methyl)-trans-2-phenylcyclopropylamine
CID 130453455
US10300051, Example 4
CID 118290234
US9994546, Example 2
CID 118292235
US9994546, Example 49
CID 118292285
US9994546, Example 17
CID 118292291
US9994546, Example 16
CID 118292301
US9994546, Example 8
CID 118292305
US9994546, Example 3
CID 118292326
US9994546, Example 9
CID 118292328
US9994546, Example 33
CID 118292405

Frequently Asked Questions

What is the IUPAC name of 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 118297916) is 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is CS(=O)(=O)N1CC(CC#N)(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1.
What is the InChIKey of 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is WKZYPDVFDYESLQ-MUMRKEEXSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-27(25,26)24-14-20(15-24,9-10-21)23-11-7-17(8-12-23)22-19-13-18(19)16-5-3-2-4-6-16/h2-6,17-19,22H,7-9,11-15H2,1H3/t18?,19-/m1/s1.
What are the key properties of 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 388.54 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118297916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).