3-[[(3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]pyrrolidin-3-yl]amino]sulfanylbenzonitrile

C23H27N3O2S — CID 144961626

IUPAC3-[[(3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]pyrrolidin-3-yl]amino]sulfanylbenzonitrile
SMILESN#Cc1cccc(SN[C@@H]2CCN(Cc3ccc(OC4CCOCC4)cc3)C2)c1
InChIInChI=1S/C23H27N3O2S/c24-15-19-2-1-3-23(14-19)29-25-20-8-11-26(17-20)16-18-4-6-21(7-5-18)28-22-9-12-27-13-10-22/h1-7,14,20,22,25H,8-13,16-17H2/t20-/m1/s1
InChIKeyFAGJGLRBJLAHHY-HXUWFJFHSA-N
MW409.56 g/mol
LogP3.99
Rot. Bonds7

About 3-[[(3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]pyrrolidin-3-yl]amino]sulfanylbenzonitrile

3-[[(3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]pyrrolidin-3-yl]amino]sulfanylbenzonitrile (PubChem CID 144961626) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 3-[[(3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]pyrrolidin-3-yl]amino]sulfanylbenzonitrile.

Molecular Properties

Compound Name3-[[(3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]pyrrolidin-3-yl]amino]sulfanylbenzonitrile
PubChem CID144961626
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name3-[[(3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]pyrrolidin-3-yl]amino]sulfanylbenzonitrile
SMILESN#Cc1cccc(SN[C@@H]2CCN(Cc3ccc(OC4CCOCC4)cc3)C2)c1
InChIInChI=1S/C23H27N3O2S/c24-15-19-2-1-3-23(14-19)29-25-20-8-11-26(17-20)16-18-4-6-21(7-5-18)28-22-9-12-27-13-10-22/h1-7,14,20,22,25H,8-13,16-17H2/t20-/m1/s1
InChIKeyFAGJGLRBJLAHHY-HXUWFJFHSA-N
XLogP3.99
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]pyrrolidin-3-yl]amino]sulfanylbenzonitrile?
The IUPAC name of 3-[[(3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]pyrrolidin-3-yl]amino]sulfanylbenzonitrile (CID 144961626) is 3-[[(3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]pyrrolidin-3-yl]amino]sulfanylbenzonitrile.
What is the SMILES notation for 3-[[(3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]pyrrolidin-3-yl]amino]sulfanylbenzonitrile?
The canonical SMILES for 3-[[(3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]pyrrolidin-3-yl]amino]sulfanylbenzonitrile is N#Cc1cccc(SN[C@@H]2CCN(Cc3ccc(OC4CCOCC4)cc3)C2)c1.
What is the InChIKey of 3-[[(3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]pyrrolidin-3-yl]amino]sulfanylbenzonitrile?
The InChIKey is FAGJGLRBJLAHHY-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27N3O2S/c24-15-19-2-1-3-23(14-19)29-25-20-8-11-26(17-20)16-18-4-6-21(7-5-18)28-22-9-12-27-13-10-22/h1-7,14,20,22,25H,8-13,16-17H2/t20-/m1/s1.
What are the key properties of 3-[[(3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]pyrrolidin-3-yl]amino]sulfanylbenzonitrile?
3-[[(3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]pyrrolidin-3-yl]amino]sulfanylbenzonitrile has a molecular weight of 409.56 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]pyrrolidin-3-yl]amino]sulfanylbenzonitrile is sourced from PubChem (CID 144961626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).