3-(2-phenylethenylsulfanyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

C22H27N3OS — CID 3689571

IUPAC3-(2-phenylethenylsulfanyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCSC=Cc1ccccc1)N1CCCN(Cc2ccncc2)CC1
InChIInChI=1S/C22H27N3OS/c26-22(10-18-27-17-9-20-5-2-1-3-6-20)25-14-4-13-24(15-16-25)19-21-7-11-23-12-8-21/h1-3,5-9,11-12,17H,4,10,13-16,18-19H2
InChIKeyQSMDJCABJNFWGI-UHFFFAOYSA-N
MW381.55 g/mol
LogP3.91
Rot. Bonds7

About 3-(2-phenylethenylsulfanyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

3-(2-phenylethenylsulfanyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 3689571) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 3-(2-phenylethenylsulfanyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-phenylethenylsulfanyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID3689571
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name3-(2-phenylethenylsulfanyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCSC=Cc1ccccc1)N1CCCN(Cc2ccncc2)CC1
InChIInChI=1S/C22H27N3OS/c26-22(10-18-27-17-9-20-5-2-1-3-6-20)25-14-4-13-24(15-16-25)19-21-7-11-23-12-8-21/h1-3,5-9,11-12,17H,4,10,13-16,18-19H2
InChIKeyQSMDJCABJNFWGI-UHFFFAOYSA-N
XLogP3.91
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-phenylethenylsulfanyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one with MolForge

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Related Compounds

1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-[(Z)-2-phenylethenyl]sulfanylpropan-1-one
CID 74224906
(E)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-3-phenylprop-2-enamide
CID 9226594
1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-3-[(Z)-2-phenylethenyl]sulfanylpropan-1-one
CID 74224354
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70786553
2-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 70741660
2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 62823811
1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one
CID 23768554
methyl 4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butanoate
CID 110709153
3-hydroxy-3-phenyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-1-one
CID 110024381
2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
CID 141207482
2-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 110709172
3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 42533137

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethenylsulfanyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(2-phenylethenylsulfanyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one (CID 3689571) is 3-(2-phenylethenylsulfanyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-phenylethenylsulfanyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(2-phenylethenylsulfanyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one is O=C(CCSC=Cc1ccccc1)N1CCCN(Cc2ccncc2)CC1.
What is the InChIKey of 3-(2-phenylethenylsulfanyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is QSMDJCABJNFWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c26-22(10-18-27-17-9-20-5-2-1-3-6-20)25-14-4-13-24(15-16-25)19-21-7-11-23-12-8-21/h1-3,5-9,11-12,17H,4,10,13-16,18-19H2.
What are the key properties of 3-(2-phenylethenylsulfanyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
3-(2-phenylethenylsulfanyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 381.55 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethenylsulfanyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 3689571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).