4-[[4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile

C21H26N4S — CID 175740588

IUPAC4-[[4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile
SMILESCCc1cc(SCc2ccc(C#N)cc2)nc(N2CCCN(C)CC2)c1
InChIInChI=1S/C21H26N4S/c1-3-17-13-20(25-10-4-9-24(2)11-12-25)23-21(14-17)26-16-19-7-5-18(15-22)6-8-19/h5-8,13-14H,3-4,9-12,16H2,1-2H3
InChIKeyBMSKTOWIISEXMP-UHFFFAOYSA-N
MW366.53 g/mol
LogP3.95
Rot. Bonds5

About 4-[[4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile

4-[[4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile (PubChem CID 175740588) has the molecular formula C21H26N4S and a molecular weight of 366.53 g/mol. Its IUPAC name is 4-[[4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile
PubChem CID175740588
Molecular FormulaC21H26N4S
Molecular Weight366.53 g/mol
Exact Mass366.19
IUPAC Name4-[[4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile
SMILESCCc1cc(SCc2ccc(C#N)cc2)nc(N2CCCN(C)CC2)c1
InChIInChI=1S/C21H26N4S/c1-3-17-13-20(25-10-4-9-24(2)11-12-25)23-21(14-17)26-16-19-7-5-18(15-22)6-8-19/h5-8,13-14H,3-4,9-12,16H2,1-2H3
InChIKeyBMSKTOWIISEXMP-UHFFFAOYSA-N
XLogP3.95
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile (CID 175740588) is 4-[[4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile is CCc1cc(SCc2ccc(C#N)cc2)nc(N2CCCN(C)CC2)c1.
What is the InChIKey of 4-[[4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile?
The InChIKey is BMSKTOWIISEXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4S/c1-3-17-13-20(25-10-4-9-24(2)11-12-25)23-21(14-17)26-16-19-7-5-18(15-22)6-8-19/h5-8,13-14H,3-4,9-12,16H2,1-2H3.
What are the key properties of 4-[[4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile?
4-[[4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile has a molecular weight of 366.53 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 175740588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).