(6S)-3-[(4-methoxyphenyl)methyl]-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide

C25H23N3O3S — CID 42588772

IUPAC(6S)-3-[(4-methoxyphenyl)methyl]-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccccc3)S/C2=N\c2ccccc2)cc1
InChIInChI=1S/C25H23N3O3S/c1-31-21-14-12-18(13-15-21)17-28-23(29)16-22(24(30)26-19-8-4-2-5-9-19)32-25(28)27-20-10-6-3-7-11-20/h2-15,22H,16-17H2,1H3,(H,26,30)/b27-25-/t22-/m0/s1
InChIKeyCVMVRSWYYAUVNB-YMVPSHTBSA-N
MW445.54 g/mol
LogP4.86
Rot. Bonds6

About (6S)-3-[(4-methoxyphenyl)methyl]-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide

(6S)-3-[(4-methoxyphenyl)methyl]-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide (PubChem CID 42588772) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is (6S)-3-[(4-methoxyphenyl)methyl]-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6S)-3-[(4-methoxyphenyl)methyl]-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
PubChem CID42588772
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name(6S)-3-[(4-methoxyphenyl)methyl]-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccccc3)S/C2=N\c2ccccc2)cc1
InChIInChI=1S/C25H23N3O3S/c1-31-21-14-12-18(13-15-21)17-28-23(29)16-22(24(30)26-19-8-4-2-5-9-19)32-25(28)27-20-10-6-3-7-11-20/h2-15,22H,16-17H2,1H3,(H,26,30)/b27-25-/t22-/m0/s1
InChIKeyCVMVRSWYYAUVNB-YMVPSHTBSA-N
XLogP4.86
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4677575
(6R)-3-benzyl-N-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 27904969
3-benzyl-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4275024
methyl 4-[[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4232702
(6S)-2-(4-methoxyphenyl)imino-4-oxo-N-phenyl-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carboxamide
CID 1299309
(6R)-N-(3-chlorophenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 41201221
N-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 4198735
(6R)-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 92847595
N-(4-iodophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 3282223
4-[[(6R)-2-(4-ethoxycarbonylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 98060607
(6R)-3-benzyl-N-(2-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 42588424
methyl 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 40849640

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(4-methoxyphenyl)methyl]-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6S)-3-[(4-methoxyphenyl)methyl]-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide (CID 42588772) is (6S)-3-[(4-methoxyphenyl)methyl]-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6S)-3-[(4-methoxyphenyl)methyl]-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6S)-3-[(4-methoxyphenyl)methyl]-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide is COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccccc3)S/C2=N\c2ccccc2)cc1.
What is the InChIKey of (6S)-3-[(4-methoxyphenyl)methyl]-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide?
The InChIKey is CVMVRSWYYAUVNB-YMVPSHTBSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-31-21-14-12-18(13-15-21)17-28-23(29)16-22(24(30)26-19-8-4-2-5-9-19)32-25(28)27-20-10-6-3-7-11-20/h2-15,22H,16-17H2,1H3,(H,26,30)/b27-25-/t22-/m0/s1.
What are the key properties of (6S)-3-[(4-methoxyphenyl)methyl]-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide?
(6S)-3-[(4-methoxyphenyl)methyl]-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide has a molecular weight of 445.54 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(4-methoxyphenyl)methyl]-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 42588772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).