2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide

C30H35N3O3S — CID 135263084

IUPAC2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide
SMILESO=C(Cc1ccc(N2CCS(=O)(=O)CC2)cc1)NC(c1ccccc1)c1ccccc1N1CCCCC1
InChIInChI=1S/C30H35N3O3S/c34-29(23-24-13-15-26(16-14-24)32-19-21-37(35,36)22-20-32)31-30(25-9-3-1-4-10-25)27-11-5-6-12-28(27)33-17-7-2-8-18-33/h1,3-6,9-16,30H,2,7-8,17-23H2,(H,31,34)
InChIKeyDEATYRMAJHDKOP-UHFFFAOYSA-N
MW517.70 g/mol
LogP4.36
Rot. Bonds7

About 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide

2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide (PubChem CID 135263084) has the molecular formula C30H35N3O3S and a molecular weight of 517.70 g/mol. Its IUPAC name is 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide
PubChem CID135263084
Molecular FormulaC30H35N3O3S
Molecular Weight517.70 g/mol
Exact Mass517.24
IUPAC Name2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide
SMILESO=C(Cc1ccc(N2CCS(=O)(=O)CC2)cc1)NC(c1ccccc1)c1ccccc1N1CCCCC1
InChIInChI=1S/C30H35N3O3S/c34-29(23-24-13-15-26(16-14-24)32-19-21-37(35,36)22-20-32)31-30(25-9-3-1-4-10-25)27-11-5-6-12-28(27)33-17-7-2-8-18-33/h1,3-6,9-16,30H,2,7-8,17-23H2,(H,31,34)
InChIKeyDEATYRMAJHDKOP-UHFFFAOYSA-N
XLogP4.36
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.70
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide with MolForge

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Related Compounds

N-[(2-bromo-4-methylphenyl)-phenylmethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]acetamide
CID 135262987
4-[2-[[(4-methoxyphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 13281042
2-[5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetic acid
CID 121438223
ethyl 3-[4-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]phenyl]prop-2-enoate
CID 54215349
2-[3-ethoxy-4-(hydroxymethyl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide
CID 54477020
methyl 5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indole-3-carboxylate
CID 121438324
ethyl 4-[2-[[(4-fluorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoate
CID 13281046
4-[2-[1-[2-(azonan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid
CID 10501610
2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)butylamino]ethyl]phenyl]acetic acid
CID 54544553
4-[2-[[cyclohexyl-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 10812749
N-[1-(2-piperidin-1-ylphenyl)ethyl]-2-(4-sulfamoylphenyl)acetamide
CID 10621090
N-benzhydryl-2-(2-piperidin-1-ylanilino)acetamide
CID 9324469

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide?
The IUPAC name of 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide (CID 135263084) is 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide is O=C(Cc1ccc(N2CCS(=O)(=O)CC2)cc1)NC(c1ccccc1)c1ccccc1N1CCCCC1.
What is the InChIKey of 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide?
The InChIKey is DEATYRMAJHDKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3S/c34-29(23-24-13-15-26(16-14-24)32-19-21-37(35,36)22-20-32)31-30(25-9-3-1-4-10-25)27-11-5-6-12-28(27)33-17-7-2-8-18-33/h1,3-6,9-16,30H,2,7-8,17-23H2,(H,31,34).
What are the key properties of 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide?
2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide has a molecular weight of 517.70 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide is sourced from PubChem (CID 135263084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).