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

C20H22BrN3O2S — CID 126333299

IUPAC(4S)-4-(3-bromophenyl)-6-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESC[C@H]1CCCCN1C(=O)CSC1=C(C#N)[C@H](c2cccc(Br)c2)CC(=O)N1
InChIInChI=1S/C20H22BrN3O2S/c1-13-5-2-3-8-24(13)19(26)12-27-20-17(11-22)16(10-18(25)23-20)14-6-4-7-15(21)9-14/h4,6-7,9,13,16H,2-3,5,8,10,12H2,1H3,(H,23,25)/t13-,16-/m0/s1
InChIKeyQKJPKISTPNBJQQ-BBRMVZONSA-N
MW448.39 g/mol
LogP3.92
Rot. Bonds4

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

(4S)-4-(3-bromophenyl)-6-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 126333299) has the molecular formula C20H22BrN3O2S and a molecular weight of 448.39 g/mol. Its IUPAC name is (4S)-4-(3-bromophenyl)-6-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(4S)-4-(3-bromophenyl)-6-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID126333299
Molecular FormulaC20H22BrN3O2S
Molecular Weight448.39 g/mol
Exact Mass447.06
IUPAC Name(4S)-4-(3-bromophenyl)-6-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESC[C@H]1CCCCN1C(=O)CSC1=C(C#N)[C@H](c2cccc(Br)c2)CC(=O)N1
InChIInChI=1S/C20H22BrN3O2S/c1-13-5-2-3-8-24(13)19(26)12-27-20-17(11-22)16(10-18(25)23-20)14-6-4-7-15(21)9-14/h4,6-7,9,13,16H,2-3,5,8,10,12H2,1H3,(H,23,25)/t13-,16-/m0/s1
InChIKeyQKJPKISTPNBJQQ-BBRMVZONSA-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

(4R)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-bromophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126312404
methyl 4-[(4R)-5-cyano-6-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate
CID 126334324
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-(2-fluorophenyl)acetamide
CID 126320905
(4S)-6-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126321819
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
2-[[(4S)-5-cyano-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 872542
(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-(4-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 2837347
ethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3776931
2-[[(4S)-5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 7391974
N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[(4R)-5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126340478

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-bromophenyl)-6-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (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) is (4S)-4-(3-bromophenyl)-6-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for (4S)-4-(3-bromophenyl)-6-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (4S)-4-(3-bromophenyl)-6-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is C[C@H]1CCCCN1C(=O)CSC1=C(C#N)[C@H](c2cccc(Br)c2)CC(=O)N1.
What is the InChIKey of (4S)-4-(3-bromophenyl)-6-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is QKJPKISTPNBJQQ-BBRMVZONSA-N. The full InChI is InChI=1S/C20H22BrN3O2S/c1-13-5-2-3-8-24(13)19(26)12-27-20-17(11-22)16(10-18(25)23-20)14-6-4-7-15(21)9-14/h4,6-7,9,13,16H,2-3,5,8,10,12H2,1H3,(H,23,25)/t13-,16-/m0/s1.
What are the key properties of (4S)-4-(3-bromophenyl)-6-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
(4S)-4-(3-bromophenyl)-6-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-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 (4S)-4-(3-bromophenyl)-6-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 126333299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).