(6R)-3-butyl-2-butylimino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide

C21H31N3O3S — CID 7320715

IUPAC(6R)-3-butyl-2-butylimino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCCC/N=C1\S[C@@H](C(=O)Nc2ccc(OCC)cc2)CC(=O)N1CCCC
InChIInChI=1S/C21H31N3O3S/c1-4-7-13-22-21-24(14-8-5-2)19(25)15-18(28-21)20(26)23-16-9-11-17(12-10-16)27-6-3/h9-12,18H,4-8,13-15H2,1-3H3,(H,23,26)/b22-21-/t18-/m1/s1
InChIKeyKGCIQXGQIVZNBC-UGNPLGLKSA-N
MW405.56 g/mol
LogP4.31
Rot. Bonds10

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

(6R)-3-butyl-2-butylimino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 7320715) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is (6R)-3-butyl-2-butylimino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6R)-3-butyl-2-butylimino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID7320715
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name(6R)-3-butyl-2-butylimino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCCC/N=C1\S[C@@H](C(=O)Nc2ccc(OCC)cc2)CC(=O)N1CCCC
InChIInChI=1S/C21H31N3O3S/c1-4-7-13-22-21-24(14-8-5-2)19(25)15-18(28-21)20(26)23-16-9-11-17(12-10-16)27-6-3/h9-12,18H,4-8,13-15H2,1-3H3,(H,23,26)/b22-21-/t18-/m1/s1
InChIKeyKGCIQXGQIVZNBC-UGNPLGLKSA-N
XLogP4.31
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 54.31
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

(6S)-3-butyl-2-butylimino-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 7320678
3-heptyl-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4578096
N-(4-ethoxyphenyl)-3-ethyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 3139591
(6S)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1114374
(6S)-2-(3,5-dichlorophenyl)imino-N-(4-ethoxyphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 41244933
N-(3-ethoxyphenyl)-3-heptyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4546956
2-(3-chlorophenyl)imino-3-heptyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 4052639
(6R)-2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 1128940
N-(4-bromophenyl)-3-heptyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4161197
ethyl 4-[[(6R)-3-butyl-2-(3,5-dichlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 25304889
2-(3,5-dichloro-4-hydroxyphenyl)imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 4057517
N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 3638157

Frequently Asked Questions

What is the IUPAC name of (6R)-3-butyl-2-butylimino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6R)-3-butyl-2-butylimino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 7320715) is (6R)-3-butyl-2-butylimino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6R)-3-butyl-2-butylimino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6R)-3-butyl-2-butylimino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is CCCC/N=C1\S[C@@H](C(=O)Nc2ccc(OCC)cc2)CC(=O)N1CCCC.
What is the InChIKey of (6R)-3-butyl-2-butylimino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is KGCIQXGQIVZNBC-UGNPLGLKSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-4-7-13-22-21-24(14-8-5-2)19(25)15-18(28-21)20(26)23-16-9-11-17(12-10-16)27-6-3/h9-12,18H,4-8,13-15H2,1-3H3,(H,23,26)/b22-21-/t18-/m1/s1.
What are the key properties of (6R)-3-butyl-2-butylimino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
(6R)-3-butyl-2-butylimino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 405.56 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-butyl-2-butylimino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 7320715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).