N-[3-[benzyl(methyl)amino]propyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide

C23H31N3O3S — CID 56516594

IUPACN-[3-[benzyl(methyl)amino]propyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
SMILESCN(CCCNC(=O)C(c1ccccc1)N1CCS(=O)(=O)CC1)Cc1ccccc1
InChIInChI=1S/C23H31N3O3S/c1-25(19-20-9-4-2-5-10-20)14-8-13-24-23(27)22(21-11-6-3-7-12-21)26-15-17-30(28,29)18-16-26/h2-7,9-12,22H,8,13-19H2,1H3,(H,24,27)
InChIKeyNGPYOGUJNZVNNA-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.10
Rot. Bonds9

About N-[3-[benzyl(methyl)amino]propyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide

N-[3-[benzyl(methyl)amino]propyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide (PubChem CID 56516594) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]propyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]propyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
PubChem CID56516594
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN-[3-[benzyl(methyl)amino]propyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
SMILESCN(CCCNC(=O)C(c1ccccc1)N1CCS(=O)(=O)CC1)Cc1ccccc1
InChIInChI=1S/C23H31N3O3S/c1-25(19-20-9-4-2-5-10-20)14-8-13-24-23(27)22(21-11-6-3-7-12-21)26-15-17-30(28,29)18-16-26/h2-7,9-12,22H,8,13-19H2,1H3,(H,24,27)
InChIKeyNGPYOGUJNZVNNA-UHFFFAOYSA-N
XLogP2.10
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
CID 94825159
(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-methylbutyl)-2-phenylacetamide
CID 95155180
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[3-(1-phenylethoxy)propyl]acetamide
CID 56515058
N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
CID 56505983
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-(2-phenylbutyl)acetamide
CID 56516854
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
CID 56513548
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 56515475
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 56505820
N-[3-[benzyl(methyl)amino]propyl]-2-cyano-2-phenylacetamide
CID 113230171
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 56538727
(2R)-2-(4-methylpiperazin-1-yl)-2-phenyl-N-propylacetamide
CID 94820416
N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
CID 56539953

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide (CID 56516594) is N-[3-[benzyl(methyl)amino]propyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]propyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]propyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide is CN(CCCNC(=O)C(c1ccccc1)N1CCS(=O)(=O)CC1)Cc1ccccc1.
What is the InChIKey of N-[3-[benzyl(methyl)amino]propyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide?
The InChIKey is NGPYOGUJNZVNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-25(19-20-9-4-2-5-10-20)14-8-13-24-23(27)22(21-11-6-3-7-12-21)26-15-17-30(28,29)18-16-26/h2-7,9-12,22H,8,13-19H2,1H3,(H,24,27).
What are the key properties of N-[3-[benzyl(methyl)amino]propyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide?
N-[3-[benzyl(methyl)amino]propyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide has a molecular weight of 429.59 g/mol, XLogP of 2.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]propyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide is sourced from PubChem (CID 56516594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).