N-heptyl-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide

C20H29N3O3S — CID 4235730

IUPACN-heptyl-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCCCCCCNC(=O)C1CC(=O)N(C)/C(=N/c2ccc(OC)cc2)S1
InChIInChI=1S/C20H29N3O3S/c1-4-5-6-7-8-13-21-19(25)17-14-18(24)23(2)20(27-17)22-15-9-11-16(26-3)12-10-15/h9-12,17H,4-8,13-14H2,1-3H3,(H,21,25)/b22-20-
InChIKeyQXVNYGOVPQWLGF-XDOYNYLZSA-N
MW391.54 g/mol
LogP3.73
Rot. Bonds9

About N-heptyl-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide

N-heptyl-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 4235730) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is N-heptyl-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound NameN-heptyl-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID4235730
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC NameN-heptyl-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCCCCCCNC(=O)C1CC(=O)N(C)/C(=N/c2ccc(OC)cc2)S1
InChIInChI=1S/C20H29N3O3S/c1-4-5-6-7-8-13-21-19(25)17-14-18(24)23(2)20(27-17)22-15-9-11-16(26-3)12-10-15/h9-12,17H,4-8,13-14H2,1-3H3,(H,21,25)/b22-20-
InChIKeyQXVNYGOVPQWLGF-XDOYNYLZSA-N
XLogP3.73
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.73
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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Frequently Asked Questions

What is the IUPAC name of N-heptyl-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of N-heptyl-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 4235730) is N-heptyl-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for N-heptyl-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for N-heptyl-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is CCCCCCCNC(=O)C1CC(=O)N(C)/C(=N/c2ccc(OC)cc2)S1.
What is the InChIKey of N-heptyl-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is QXVNYGOVPQWLGF-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-4-5-6-7-8-13-21-19(25)17-14-18(24)23(2)20(27-17)22-15-9-11-16(26-3)12-10-15/h9-12,17H,4-8,13-14H2,1-3H3,(H,21,25)/b22-20-.
What are the key properties of N-heptyl-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
N-heptyl-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 391.54 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4235730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).