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

C20H28N4O2S — CID 118292328

IUPAC2-[1-methylsulfonyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESCS(=O)(=O)N1CC(CC#N)(N2CCC(NC3CC3c3ccccc3)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
InChIKeyWKZYPDVFDYESLQ-UHFFFAOYSA-N
MW388.54 g/mol
LogP1.52
Rot. Bonds6

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

2-[1-methylsulfonyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 118292328) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-[1-methylsulfonyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-methylsulfonyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID118292328
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name2-[1-methylsulfonyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESCS(=O)(=O)N1CC(CC#N)(N2CCC(NC3CC3c3ccccc3)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
InChIKeyWKZYPDVFDYESLQ-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methylsulfonyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-methylsulfonyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 118292328) is 2-[1-methylsulfonyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-methylsulfonyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-methylsulfonyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is CS(=O)(=O)N1CC(CC#N)(N2CCC(NC3CC3c3ccccc3)CC2)C1.
What is the InChIKey of 2-[1-methylsulfonyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is WKZYPDVFDYESLQ-UHFFFAOYSA-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.
What are the key properties of 2-[1-methylsulfonyl-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-methylsulfonyl-3-[4-[(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-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118292328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).