2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide

C22H25N3O2S — CID 2936271

IUPAC2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
SMILESCc1ccc(/N=C2\SC(C(=O)NCCc3ccccc3)CC(=O)N2C)cc1C
InChIInChI=1S/C22H25N3O2S/c1-15-9-10-18(13-16(15)2)24-22-25(3)20(26)14-19(28-22)21(27)23-12-11-17-7-5-4-6-8-17/h4-10,13,19H,11-12,14H2,1-3H3,(H,23,27)/b24-22-
InChIKeyWDKGBNLQMAVIFI-GYHWCHFESA-N
MW395.53 g/mol
LogP3.61
Rot. Bonds5

About 2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide

2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide (PubChem CID 2936271) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
PubChem CID2936271
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
SMILESCc1ccc(/N=C2\SC(C(=O)NCCc3ccccc3)CC(=O)N2C)cc1C
InChIInChI=1S/C22H25N3O2S/c1-15-9-10-18(13-16(15)2)24-22-25(3)20(26)14-19(28-22)21(27)23-12-11-17-7-5-4-6-8-17/h4-10,13,19H,11-12,14H2,1-3H3,(H,23,27)/b24-22-
InChIKeyWDKGBNLQMAVIFI-GYHWCHFESA-N
XLogP3.61
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-Ethyl-2-(3-ethyl-4-oxo-2-p-tolylimino-thiazolidin-5-yl)-acetamide
CID 3136237
3-Ethyl-2-ethylimino-4-oxo-[1,3]thiazinane-6-carboxylic acid m-tolylamide
CID 3139558
(2Z)-N-ethyl-4-oxo-2-(phenylimino)-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
CID 3415787
2-[4-oxo-2-(1-piperidinyl)-5-thiazolyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3886672
(2Z)-N-methyl-4-oxo-2-(phenylimino)-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
CID 4616984
N-benzyl-2-[2-(3,4-dimethylanilino)-4-oxo-1,3-thiazol-5-yl]acetamide
CID 135401382
2-[(5-benzyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-(3,4-dimethylphenyl)acetamide
CID 135439705
2-[3-Allyl-2-(2-ethyl-phenylimino)-4-oxo-thiazolidin-5-yl]-N-ethyl-acetamide
CID 3138929
N-benzyl-3-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 4791285
N-(3-ethylphenyl)-2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetamide
CID 4885149
2-(3,4-Dimethyl-phenylimino)-3-methyl-4-oxo-[1,3]thiazinane-6-carboxylic acid
CID 3129133
N-Ethyl-2-{3-methyl-4-oxo-2-[(Z)-o-tolylimino]-thiazolidin-5-yl}-acetamide
CID 656011

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide (CID 2936271) is 2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide is Cc1ccc(/N=C2\SC(C(=O)NCCc3ccccc3)CC(=O)N2C)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?
The InChIKey is WDKGBNLQMAVIFI-GYHWCHFESA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-15-9-10-18(13-16(15)2)24-22-25(3)20(26)14-19(28-22)21(27)23-12-11-17-7-5-4-6-8-17/h4-10,13,19H,11-12,14H2,1-3H3,(H,23,27)/b24-22-.
What are the key properties of 2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?
2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 2936271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).