(6S)-3-butyl-2-butylimino-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide

C19H26ClN3O2S — CID 7320678

IUPAC(6S)-3-butyl-2-butylimino-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCCC/N=C1\S[C@H](C(=O)Nc2cccc(Cl)c2)CC(=O)N1CCCC
InChIInChI=1S/C19H26ClN3O2S/c1-3-5-10-21-19-23(11-6-4-2)17(24)13-16(26-19)18(25)22-15-9-7-8-14(20)12-15/h7-9,12,16H,3-6,10-11,13H2,1-2H3,(H,22,25)/b21-19-/t16-/m0/s1
InChIKeyAPLKUXYZRXEDMR-XOMICKMZSA-N
MW395.96 g/mol
LogP4.57
Rot. Bonds8

About (6S)-3-butyl-2-butylimino-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide

(6S)-3-butyl-2-butylimino-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 7320678) has the molecular formula C19H26ClN3O2S and a molecular weight of 395.96 g/mol. Its IUPAC name is (6S)-3-butyl-2-butylimino-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6S)-3-butyl-2-butylimino-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID7320678
Molecular FormulaC19H26ClN3O2S
Molecular Weight395.96 g/mol
Exact Mass395.14
IUPAC Name(6S)-3-butyl-2-butylimino-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCCC/N=C1\S[C@H](C(=O)Nc2cccc(Cl)c2)CC(=O)N1CCCC
InChIInChI=1S/C19H26ClN3O2S/c1-3-5-10-21-19-23(11-6-4-2)17(24)13-16(26-19)18(25)22-15-9-7-8-14(20)12-15/h7-9,12,16H,3-6,10-11,13H2,1-2H3,(H,22,25)/b21-19-/t16-/m0/s1
InChIKeyAPLKUXYZRXEDMR-XOMICKMZSA-N
XLogP4.57
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.96
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(3-chlorophenyl)-2-(4-chlorophenyl)imino-3-heptyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3595987
(6R)-N-(3-chlorophenyl)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazinane-6-carboxamide
CID 699155
(6R)-3-butyl-2-butylimino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 7320715
N-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)imino-3-heptyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 4137587
2-(3-chlorophenyl)imino-3-heptyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 4052639
ethyl 4-[[(6R)-3-butyl-2-(3,5-dichlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 25304889
methyl 4-[[(6S)-6-[(3-chlorophenyl)carbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 1128885
3-[[(6S)-2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 1114323
(6R)-N-(3-chlorophenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1114298
2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-yl)-N-(3-methylphenyl)acetamide
CID 5101442
(6S)-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 92847626
N-(3-ethoxyphenyl)-3-heptyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4546956

Frequently Asked Questions

What is the IUPAC name of (6S)-3-butyl-2-butylimino-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6S)-3-butyl-2-butylimino-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 7320678) is (6S)-3-butyl-2-butylimino-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6S)-3-butyl-2-butylimino-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6S)-3-butyl-2-butylimino-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide is CCCC/N=C1\S[C@H](C(=O)Nc2cccc(Cl)c2)CC(=O)N1CCCC.
What is the InChIKey of (6S)-3-butyl-2-butylimino-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is APLKUXYZRXEDMR-XOMICKMZSA-N. The full InChI is InChI=1S/C19H26ClN3O2S/c1-3-5-10-21-19-23(11-6-4-2)17(24)13-16(26-19)18(25)22-15-9-7-8-14(20)12-15/h7-9,12,16H,3-6,10-11,13H2,1-2H3,(H,22,25)/b21-19-/t16-/m0/s1.
What are the key properties of (6S)-3-butyl-2-butylimino-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
(6S)-3-butyl-2-butylimino-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 395.96 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-butyl-2-butylimino-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 7320678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).