(6R)-N-(4-hexoxyphenyl)-4-oxo-3-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide

C29H31N3O3S — CID 40941082

IUPAC(6R)-N-(4-hexoxyphenyl)-4-oxo-3-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILESCCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)/C(=N/c3ccccc3)S2)cc1
InChIInChI=1S/C29H31N3O3S/c1-2-3-4-11-20-35-25-18-16-23(17-19-25)30-28(34)26-21-27(33)32(24-14-9-6-10-15-24)29(36-26)31-22-12-7-5-8-13-22/h5-10,12-19,26H,2-4,11,20-21H2,1H3,(H,30,34)/b31-29-/t26-/m1/s1
InChIKeyBHILSQCITLUNTE-XDNZSQCXSA-N
MW501.65 g/mol
LogP6.81
Rot. Bonds10

About (6R)-N-(4-hexoxyphenyl)-4-oxo-3-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide

(6R)-N-(4-hexoxyphenyl)-4-oxo-3-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide (PubChem CID 40941082) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is (6R)-N-(4-hexoxyphenyl)-4-oxo-3-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6R)-N-(4-hexoxyphenyl)-4-oxo-3-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
PubChem CID40941082
Molecular FormulaC29H31N3O3S
Molecular Weight501.65 g/mol
Exact Mass501.21
IUPAC Name(6R)-N-(4-hexoxyphenyl)-4-oxo-3-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILESCCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)/C(=N/c3ccccc3)S2)cc1
InChIInChI=1S/C29H31N3O3S/c1-2-3-4-11-20-35-25-18-16-23(17-19-25)30-28(34)26-21-27(33)32(24-14-9-6-10-15-24)29(36-26)31-22-12-7-5-8-13-22/h5-10,12-19,26H,2-4,11,20-21H2,1H3,(H,30,34)/b31-29-/t26-/m1/s1
InChIKeyBHILSQCITLUNTE-XDNZSQCXSA-N
XLogP6.81
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6R)-3-ethyl-2-(3-fluorophenyl)imino-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 40617769
N-(4-chlorophenyl)-4-oxo-3-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 3733020
2-(3-chlorophenyl)imino-3-heptyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 4052639
3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 4060932
N-(4-hexoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 4125017
N-(4-ethoxyphenyl)-3-ethyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 3139591
(6S)-3-benzyl-2-(4-fluorophenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 40884637
2-(3,4-dichlorophenyl)imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3140609
3-benzyl-2-(4-chlorophenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 4255653
2-(1,3-benzodioxol-5-ylimino)-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5096368
N-(4-methoxyphenyl)-3-methyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 3139917
3-heptyl-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4578096

Frequently Asked Questions

What is the IUPAC name of (6R)-N-(4-hexoxyphenyl)-4-oxo-3-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6R)-N-(4-hexoxyphenyl)-4-oxo-3-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide (CID 40941082) is (6R)-N-(4-hexoxyphenyl)-4-oxo-3-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6R)-N-(4-hexoxyphenyl)-4-oxo-3-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6R)-N-(4-hexoxyphenyl)-4-oxo-3-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide is CCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)/C(=N/c3ccccc3)S2)cc1.
What is the InChIKey of (6R)-N-(4-hexoxyphenyl)-4-oxo-3-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide?
The InChIKey is BHILSQCITLUNTE-XDNZSQCXSA-N. The full InChI is InChI=1S/C29H31N3O3S/c1-2-3-4-11-20-35-25-18-16-23(17-19-25)30-28(34)26-21-27(33)32(24-14-9-6-10-15-24)29(36-26)31-22-12-7-5-8-13-22/h5-10,12-19,26H,2-4,11,20-21H2,1H3,(H,30,34)/b31-29-/t26-/m1/s1.
What are the key properties of (6R)-N-(4-hexoxyphenyl)-4-oxo-3-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide?
(6R)-N-(4-hexoxyphenyl)-4-oxo-3-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide has a molecular weight of 501.65 g/mol, XLogP of 6.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-(4-hexoxyphenyl)-4-oxo-3-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 40941082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).