[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone

C22H24N4O4S — CID 18284435

IUPAC[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
SMILESCc1ccccc1/N=C1\SCCCN1C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24N4O4S/c1-16-5-2-3-6-18(16)23-22-25(9-4-14-31-22)21(27)17-7-8-19(20(15-17)26(28)29)24-10-12-30-13-11-24/h2-3,5-8,15H,4,9-14H2,1H3/b23-22-
InChIKeyRDCCWGZBVCBHMF-FCQUAONHSA-N
MW440.53 g/mol
LogP4.01
Rot. Bonds4

About [2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone

[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone (PubChem CID 18284435) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is [2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
PubChem CID18284435
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
SMILESCc1ccccc1/N=C1\SCCCN1C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24N4O4S/c1-16-5-2-3-6-18(16)23-22-25(9-4-14-31-22)21(27)17-7-8-19(20(15-17)26(28)29)24-10-12-30-13-11-24/h2-3,5-8,15H,4,9-14H2,1H3/b23-22-
InChIKeyRDCCWGZBVCBHMF-FCQUAONHSA-N
XLogP4.01
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-fluorophenyl)-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]methanone
CID 7947794
N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047
N-benzhydrylidene-4-morpholin-4-yl-3-nitrobenzamide
CID 4277714
4-morpholin-4-yl-3-nitro-N-(2-nitrophenyl)benzamide
CID 4089078
N-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 3299574
(4-morpholin-4-yl-3-nitrophenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 16582545
N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17336133
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108731180
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767
N-(3-methyl-1,3-thiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide
CID 31288535
1-[4-[4-(8-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone
CID 55480883
N-ethyl-4-morpholin-4-yl-3-nitrobenzamide
CID 18162145

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
The IUPAC name of [2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone (CID 18284435) is [2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone.
What is the SMILES notation for [2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
The canonical SMILES for [2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone is Cc1ccccc1/N=C1\SCCCN1C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
The InChIKey is RDCCWGZBVCBHMF-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-16-5-2-3-6-18(16)23-22-25(9-4-14-31-22)21(27)17-7-8-19(20(15-17)26(28)29)24-10-12-30-13-11-24/h2-3,5-8,15H,4,9-14H2,1H3/b23-22-.
What are the key properties of [2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone has a molecular weight of 440.53 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone is sourced from PubChem (CID 18284435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).