2-[1-[[1-(4-methylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylsulfinylcyclopentyl)-2-phenylacetonitrile

C30H39N3OS2 — CID 145397381

IUPAC2-[1-[[1-(4-methylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylsulfinylcyclopentyl)-2-phenylacetonitrile
SMILESCSc1ccc(N2CC(CN3CCC(C(C#N)(c4ccccc4)C4CCCC4S(C)=O)CC3)C2)cc1
InChIInChI=1S/C30H39N3OS2/c1-35-27-13-11-26(12-14-27)33-20-23(21-33)19-32-17-15-25(16-18-32)30(22-31,24-7-4-3-5-8-24)28-9-6-10-29(28)36(2)34/h3-5,7-8,11-14,23,25,28-29H,6,9-10,15-21H2,1-2H3
InChIKeyNQLFASIXGCBGDQ-UHFFFAOYSA-N
MW521.80 g/mol
LogP5.57
Rot. Bonds8

About 2-[1-[[1-(4-methylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylsulfinylcyclopentyl)-2-phenylacetonitrile

2-[1-[[1-(4-methylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylsulfinylcyclopentyl)-2-phenylacetonitrile (PubChem CID 145397381) has the molecular formula C30H39N3OS2 and a molecular weight of 521.80 g/mol. Its IUPAC name is 2-[1-[[1-(4-methylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylsulfinylcyclopentyl)-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[1-[[1-(4-methylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylsulfinylcyclopentyl)-2-phenylacetonitrile
PubChem CID145397381
Molecular FormulaC30H39N3OS2
Molecular Weight521.80 g/mol
Exact Mass521.25
IUPAC Name2-[1-[[1-(4-methylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylsulfinylcyclopentyl)-2-phenylacetonitrile
SMILESCSc1ccc(N2CC(CN3CCC(C(C#N)(c4ccccc4)C4CCCC4S(C)=O)CC3)C2)cc1
InChIInChI=1S/C30H39N3OS2/c1-35-27-13-11-26(12-14-27)33-20-23(21-33)19-32-17-15-25(16-18-32)30(22-31,24-7-4-3-5-8-24)28-9-6-10-29(28)36(2)34/h3-5,7-8,11-14,23,25,28-29H,6,9-10,15-21H2,1-2H3
InChIKeyNQLFASIXGCBGDQ-UHFFFAOYSA-N
XLogP5.57
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.80
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(4-methylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylsulfinylcyclopentyl)-2-phenylacetonitrile?
The IUPAC name of 2-[1-[[1-(4-methylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylsulfinylcyclopentyl)-2-phenylacetonitrile (CID 145397381) is 2-[1-[[1-(4-methylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylsulfinylcyclopentyl)-2-phenylacetonitrile.
What is the SMILES notation for 2-[1-[[1-(4-methylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylsulfinylcyclopentyl)-2-phenylacetonitrile?
The canonical SMILES for 2-[1-[[1-(4-methylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylsulfinylcyclopentyl)-2-phenylacetonitrile is CSc1ccc(N2CC(CN3CCC(C(C#N)(c4ccccc4)C4CCCC4S(C)=O)CC3)C2)cc1.
What is the InChIKey of 2-[1-[[1-(4-methylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylsulfinylcyclopentyl)-2-phenylacetonitrile?
The InChIKey is NQLFASIXGCBGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3OS2/c1-35-27-13-11-26(12-14-27)33-20-23(21-33)19-32-17-15-25(16-18-32)30(22-31,24-7-4-3-5-8-24)28-9-6-10-29(28)36(2)34/h3-5,7-8,11-14,23,25,28-29H,6,9-10,15-21H2,1-2H3.
What are the key properties of 2-[1-[[1-(4-methylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylsulfinylcyclopentyl)-2-phenylacetonitrile?
2-[1-[[1-(4-methylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylsulfinylcyclopentyl)-2-phenylacetonitrile has a molecular weight of 521.80 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-(4-methylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylsulfinylcyclopentyl)-2-phenylacetonitrile is sourced from PubChem (CID 145397381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).