(4R)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-bromophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

C20H22BrN3O2S — CID 126312404

IUPAC(4R)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-bromophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(SCC(=O)N2CCCCCC2)NC(=O)C[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C20H22BrN3O2S/c21-15-7-5-6-14(10-15)16-11-18(25)23-20(17(16)12-22)27-13-19(26)24-8-3-1-2-4-9-24/h5-7,10,16H,1-4,8-9,11,13H2,(H,23,25)/t16-/m1/s1
InChIKeyZEXSSRIGJXMYRP-MRXNPFEDSA-N
MW448.39 g/mol
LogP3.92
Rot. Bonds4

About (4R)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-bromophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

(4R)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-bromophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 126312404) has the molecular formula C20H22BrN3O2S and a molecular weight of 448.39 g/mol. Its IUPAC name is (4R)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-bromophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-bromophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID126312404
Molecular FormulaC20H22BrN3O2S
Molecular Weight448.39 g/mol
Exact Mass447.06
IUPAC Name(4R)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-bromophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(SCC(=O)N2CCCCCC2)NC(=O)C[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C20H22BrN3O2S/c21-15-7-5-6-14(10-15)16-11-18(25)23-20(17(16)12-22)27-13-19(26)24-8-3-1-2-4-9-24/h5-7,10,16H,1-4,8-9,11,13H2,(H,23,25)/t16-/m1/s1
InChIKeyZEXSSRIGJXMYRP-MRXNPFEDSA-N
XLogP3.92
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-(3-bromophenyl)-6-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126333299
(4S)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126328559
2-[[4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3736835
2-[[(4S)-4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 126320905
2-[[(4R)-4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126322865
2-[[(4S)-4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 126327063
(4S)-4-(3-bromophenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126331325
2-[[(4S)-5-cyano-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 872542
2-[[4-(4-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 2837347
6-ethylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 4227132
ethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3776931
(4S)-6-benzylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 743878

Frequently Asked Questions

What is the IUPAC name of (4R)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-bromophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (4R)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-bromophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 126312404) is (4R)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-bromophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for (4R)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-bromophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (4R)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-bromophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is N#CC1=C(SCC(=O)N2CCCCCC2)NC(=O)C[C@@H]1c1cccc(Br)c1.
What is the InChIKey of (4R)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-bromophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is ZEXSSRIGJXMYRP-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22BrN3O2S/c21-15-7-5-6-14(10-15)16-11-18(25)23-20(17(16)12-22)27-13-19(26)24-8-3-1-2-4-9-24/h5-7,10,16H,1-4,8-9,11,13H2,(H,23,25)/t16-/m1/s1.
What are the key properties of (4R)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-bromophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
(4R)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-bromophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 448.39 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-bromophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 126312404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).