(3S,4R,5R,6S)-6-cyclopropyl-6-hydroxy-5-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-2-sulfanylidenepiperidine-3-carbonitrile

C21H21N4O3S+ — CID 7206427

IUPAC(3S,4R,5R,6S)-6-cyclopropyl-6-hydroxy-5-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-2-sulfanylidenepiperidine-3-carbonitrile
SMILESCc1cc[n+]([C@@H]2[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H](C#N)C(=S)N[C@]2(O)C2CC2)cc1
InChIInChI=1S/C21H20N4O3S/c1-13-8-10-24(11-9-13)19-18(14-2-6-16(7-3-14)25(27)28)17(12-22)20(29)23-21(19,26)15-4-5-15/h2-3,6-11,15,17-19,26H,4-5H2,1H3/p+1/t17-,18+,19-,21+/m1/s1
InChIKeyRMSLSPSLQQWXAS-HDAAZOAOSA-O
MW409.49 g/mol
LogP2.68
Rot. Bonds4

About (3S,4R,5R,6S)-6-cyclopropyl-6-hydroxy-5-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-2-sulfanylidenepiperidine-3-carbonitrile

(3S,4R,5R,6S)-6-cyclopropyl-6-hydroxy-5-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-2-sulfanylidenepiperidine-3-carbonitrile (PubChem CID 7206427) has the molecular formula C21H21N4O3S+ and a molecular weight of 409.49 g/mol. Its IUPAC name is (3S,4R,5R,6S)-6-cyclopropyl-6-hydroxy-5-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-2-sulfanylidenepiperidine-3-carbonitrile.

Molecular Properties

Compound Name(3S,4R,5R,6S)-6-cyclopropyl-6-hydroxy-5-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-2-sulfanylidenepiperidine-3-carbonitrile
PubChem CID7206427
Molecular FormulaC21H21N4O3S+
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name(3S,4R,5R,6S)-6-cyclopropyl-6-hydroxy-5-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-2-sulfanylidenepiperidine-3-carbonitrile
SMILESCc1cc[n+]([C@@H]2[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H](C#N)C(=S)N[C@]2(O)C2CC2)cc1
InChIInChI=1S/C21H20N4O3S/c1-13-8-10-24(11-9-13)19-18(14-2-6-16(7-3-14)25(27)28)17(12-22)20(29)23-21(19,26)15-4-5-15/h2-3,6-11,15,17-19,26H,4-5H2,1H3/p+1/t17-,18+,19-,21+/m1/s1
InChIKeyRMSLSPSLQQWXAS-HDAAZOAOSA-O
XLogP2.68
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3S,4R,5R,6S)-6-cyclopropyl-6-hydroxy-5-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-2-sulfanylidenepiperidine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-cyano-2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-6-thiolate
CID 3366540
(2S,3S,4R)-4-(4-bromophenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 1043525
(2S,3R,4R)-6-(1-cyano-2-iminoethenyl)-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 98044672
5-cyano-2-hydroxy-2-methyl-4-(4-nitrophenyl)-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-6-thiolate
CID 5088701
(4R)-N-(3,5-dimethylphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7477022
6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 11173356
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
5-(4-nitrophenyl)-1,2,4-triazolidine-3-thione
CID 78348781
(4R)-N,N-diethyl-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8652120
methyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 12990334
methyl (4R)-6-ethyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652594
methyl (4R)-4-(4-nitrophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7994370

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6S)-6-cyclopropyl-6-hydroxy-5-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-2-sulfanylidenepiperidine-3-carbonitrile?
The IUPAC name of (3S,4R,5R,6S)-6-cyclopropyl-6-hydroxy-5-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-2-sulfanylidenepiperidine-3-carbonitrile (CID 7206427) is (3S,4R,5R,6S)-6-cyclopropyl-6-hydroxy-5-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-2-sulfanylidenepiperidine-3-carbonitrile.
What is the SMILES notation for (3S,4R,5R,6S)-6-cyclopropyl-6-hydroxy-5-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-2-sulfanylidenepiperidine-3-carbonitrile?
The canonical SMILES for (3S,4R,5R,6S)-6-cyclopropyl-6-hydroxy-5-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-2-sulfanylidenepiperidine-3-carbonitrile is Cc1cc[n+]([C@@H]2[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H](C#N)C(=S)N[C@]2(O)C2CC2)cc1.
What is the InChIKey of (3S,4R,5R,6S)-6-cyclopropyl-6-hydroxy-5-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-2-sulfanylidenepiperidine-3-carbonitrile?
The InChIKey is RMSLSPSLQQWXAS-HDAAZOAOSA-O. The full InChI is InChI=1S/C21H20N4O3S/c1-13-8-10-24(11-9-13)19-18(14-2-6-16(7-3-14)25(27)28)17(12-22)20(29)23-21(19,26)15-4-5-15/h2-3,6-11,15,17-19,26H,4-5H2,1H3/p+1/t17-,18+,19-,21+/m1/s1.
What are the key properties of (3S,4R,5R,6S)-6-cyclopropyl-6-hydroxy-5-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-2-sulfanylidenepiperidine-3-carbonitrile?
(3S,4R,5R,6S)-6-cyclopropyl-6-hydroxy-5-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-2-sulfanylidenepiperidine-3-carbonitrile has a molecular weight of 409.49 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6S)-6-cyclopropyl-6-hydroxy-5-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-2-sulfanylidenepiperidine-3-carbonitrile is sourced from PubChem (CID 7206427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).