(6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide

C27H25N3O4S — CID 92847531

IUPAC(6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccccc3)S2)c(C)c1
InChIInChI=1S/C27H25N3O4S/c1-17-8-10-21(18(2)12-17)29-26(32)24-14-25(31)30(27(35-24)28-20-6-4-3-5-7-20)15-19-9-11-22-23(13-19)34-16-33-22/h3-13,24H,14-16H2,1-2H3,(H,29,32)/b28-27-/t24-/m1/s1
InChIKeyBVCYMKKJEMXZOS-CSGLMTGXSA-N
MW487.58 g/mol
LogP5.19
Rot. Bonds5

About (6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide

(6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide (PubChem CID 92847531) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is (6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
PubChem CID92847531
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name(6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccccc3)S2)c(C)c1
InChIInChI=1S/C27H25N3O4S/c1-17-8-10-21(18(2)12-17)29-26(32)24-14-25(31)30(27(35-24)28-20-6-4-3-5-7-20)15-19-9-11-22-23(13-19)34-16-33-22/h3-13,24H,14-16H2,1-2H3,(H,29,32)/b28-27-/t24-/m1/s1
InChIKeyBVCYMKKJEMXZOS-CSGLMTGXSA-N
XLogP5.19
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide 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

(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 25305924
3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 3139575
(6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 40806286
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 92847618
(6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 92847619
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 1109756
(6R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 1141378
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 94850547
4-[[(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 98121511
3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4155390
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 1141393
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1141383

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide (CID 92847531) is (6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide is Cc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccccc3)S2)c(C)c1.
What is the InChIKey of (6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?
The InChIKey is BVCYMKKJEMXZOS-CSGLMTGXSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-17-8-10-21(18(2)12-17)29-26(32)24-14-25(31)30(27(35-24)28-20-6-4-3-5-7-20)15-19-9-11-22-23(13-19)34-16-33-22/h3-13,24H,14-16H2,1-2H3,(H,29,32)/b28-27-/t24-/m1/s1.
What are the key properties of (6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?
(6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide has a molecular weight of 487.58 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 92847531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).