N-[3-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]amino]methyl]phenyl]butanamide

C23H29N3O4S — CID 56505958

IUPACN-[3-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(CNC(=O)C(c2ccccc2)N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C23H29N3O4S/c1-2-7-21(27)25-20-11-6-8-18(16-20)17-24-23(28)22(19-9-4-3-5-10-19)26-12-14-31(29,30)15-13-26/h3-6,8-11,16,22H,2,7,12-15,17H2,1H3,(H,24,28)(H,25,27)
InChIKeyWDTRJBPWHVLYIS-UHFFFAOYSA-N
MW443.57 g/mol
LogP2.51
Rot. Bonds8

About N-[3-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]amino]methyl]phenyl]butanamide

N-[3-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]amino]methyl]phenyl]butanamide (PubChem CID 56505958) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[3-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]amino]methyl]phenyl]butanamide
PubChem CID56505958
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC NameN-[3-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(CNC(=O)C(c2ccccc2)N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C23H29N3O4S/c1-2-7-21(27)25-20-11-6-8-18(16-20)17-24-23(28)22(19-9-4-3-5-10-19)26-12-14-31(29,30)15-13-26/h3-6,8-11,16,22H,2,7,12-15,17H2,1H3,(H,24,28)(H,25,27)
InChIKeyWDTRJBPWHVLYIS-UHFFFAOYSA-N
XLogP2.51
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2-phenylacetamide
CID 56573315
(2R)-N-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
CID 94825159
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-(2-phenylbutyl)acetamide
CID 56516854
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 56538727
N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
CID 56539953
(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-methylbutyl)-2-phenylacetamide
CID 95155180
1-[[3-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 56504793
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[3-[(3-fluorophenoxy)methyl]phenyl]-2-phenylacetamide
CID 56513025
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-phenylacetamide
CID 56513855
2-benzoyl-N-[[3-(butanoylamino)phenyl]methyl]benzamide
CID 60515223
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
CID 56516620
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-phenylacetamide
CID 56505076

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]amino]methyl]phenyl]butanamide?
The IUPAC name of N-[3-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]amino]methyl]phenyl]butanamide (CID 56505958) is N-[3-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]amino]methyl]phenyl]butanamide.
What is the SMILES notation for N-[3-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]amino]methyl]phenyl]butanamide?
The canonical SMILES for N-[3-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]amino]methyl]phenyl]butanamide is CCCC(=O)Nc1cccc(CNC(=O)C(c2ccccc2)N2CCS(=O)(=O)CC2)c1.
What is the InChIKey of N-[3-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]amino]methyl]phenyl]butanamide?
The InChIKey is WDTRJBPWHVLYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-2-7-21(27)25-20-11-6-8-18(16-20)17-24-23(28)22(19-9-4-3-5-10-19)26-12-14-31(29,30)15-13-26/h3-6,8-11,16,22H,2,7,12-15,17H2,1H3,(H,24,28)(H,25,27).
What are the key properties of N-[3-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]amino]methyl]phenyl]butanamide?
N-[3-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]amino]methyl]phenyl]butanamide has a molecular weight of 443.57 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 56505958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).