5-[[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]amino]sulfanylpyridine-2-carbonitrile

C20H24N4OS — CID 144961661

IUPAC5-[[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]amino]sulfanylpyridine-2-carbonitrile
SMILESCC(C)Oc1ccc(CN2CCC(NSc3ccc(C#N)nc3)C2)cc1
InChIInChI=1S/C20H24N4OS/c1-15(2)25-19-6-3-16(4-7-19)13-24-10-9-18(14-24)23-26-20-8-5-17(11-21)22-12-20/h3-8,12,15,18,23H,9-10,13-14H2,1-2H3
InChIKeyWMUREUZSLHRKOB-UHFFFAOYSA-N
MW368.51 g/mol
LogP3.61
Rot. Bonds7

About 5-[[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]amino]sulfanylpyridine-2-carbonitrile

5-[[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]amino]sulfanylpyridine-2-carbonitrile (PubChem CID 144961661) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is 5-[[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]amino]sulfanylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]amino]sulfanylpyridine-2-carbonitrile
PubChem CID144961661
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name5-[[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]amino]sulfanylpyridine-2-carbonitrile
SMILESCC(C)Oc1ccc(CN2CCC(NSc3ccc(C#N)nc3)C2)cc1
InChIInChI=1S/C20H24N4OS/c1-15(2)25-19-6-3-16(4-7-19)13-24-10-9-18(14-24)23-26-20-8-5-17(11-21)22-12-20/h3-8,12,15,18,23H,9-10,13-14H2,1-2H3
InChIKeyWMUREUZSLHRKOB-UHFFFAOYSA-N
XLogP3.61
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.61
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 5-[[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]amino]sulfanylpyridine-2-carbonitrile?
The IUPAC name of 5-[[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]amino]sulfanylpyridine-2-carbonitrile (CID 144961661) is 5-[[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]amino]sulfanylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]amino]sulfanylpyridine-2-carbonitrile?
The canonical SMILES for 5-[[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]amino]sulfanylpyridine-2-carbonitrile is CC(C)Oc1ccc(CN2CCC(NSc3ccc(C#N)nc3)C2)cc1.
What is the InChIKey of 5-[[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]amino]sulfanylpyridine-2-carbonitrile?
The InChIKey is WMUREUZSLHRKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS/c1-15(2)25-19-6-3-16(4-7-19)13-24-10-9-18(14-24)23-26-20-8-5-17(11-21)22-12-20/h3-8,12,15,18,23H,9-10,13-14H2,1-2H3.
What are the key properties of 5-[[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]amino]sulfanylpyridine-2-carbonitrile?
5-[[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]amino]sulfanylpyridine-2-carbonitrile has a molecular weight of 368.51 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]amino]sulfanylpyridine-2-carbonitrile is sourced from PubChem (CID 144961661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).