2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[(5-methylfuran-2-yl)-[4-methyl-2-(trifluoromethyl)phenyl]methyl]acetamide

C26H27F3N2O4S — CID 135263197

IUPAC2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[(5-methylfuran-2-yl)-[4-methyl-2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCc1ccc(C(NC(=O)Cc2ccc(N3CCS(=O)(=O)CC3)cc2)c2ccc(C)o2)c(C(F)(F)F)c1
InChIInChI=1S/C26H27F3N2O4S/c1-17-3-9-21(22(15-17)26(27,28)29)25(23-10-4-18(2)35-23)30-24(32)16-19-5-7-20(8-6-19)31-11-13-36(33,34)14-12-31/h3-10,15,25H,11-14,16H2,1-2H3,(H,30,32)
InChIKeyYQCPXORMPIYFKS-UHFFFAOYSA-N
MW520.57 g/mol
LogP4.60
Rot. Bonds6

About 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[(5-methylfuran-2-yl)-[4-methyl-2-(trifluoromethyl)phenyl]methyl]acetamide

2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[(5-methylfuran-2-yl)-[4-methyl-2-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 135263197) has the molecular formula C26H27F3N2O4S and a molecular weight of 520.57 g/mol. Its IUPAC name is 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[(5-methylfuran-2-yl)-[4-methyl-2-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[(5-methylfuran-2-yl)-[4-methyl-2-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID135263197
Molecular FormulaC26H27F3N2O4S
Molecular Weight520.57 g/mol
Exact Mass520.16
IUPAC Name2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[(5-methylfuran-2-yl)-[4-methyl-2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCc1ccc(C(NC(=O)Cc2ccc(N3CCS(=O)(=O)CC3)cc2)c2ccc(C)o2)c(C(F)(F)F)c1
InChIInChI=1S/C26H27F3N2O4S/c1-17-3-9-21(22(15-17)26(27,28)29)25(23-10-4-18(2)35-23)30-24(32)16-19-5-7-20(8-6-19)31-11-13-36(33,34)14-12-31/h3-10,15,25H,11-14,16H2,1-2H3,(H,30,32)
InChIKeyYQCPXORMPIYFKS-UHFFFAOYSA-N
XLogP4.60
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]acetamide
CID 135262955
N-[(2-bromo-4-methylphenyl)-phenylmethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]acetamide
CID 135262987
2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide
CID 135263084
(5-methylfuran-2-yl)-[4-methyl-2-(trifluoromethyl)phenyl]methanamine
CID 135262978
(S)-(5-methylfuran-2-yl)-[4-methyl-2-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 135263337
tert-butyl 3-[5-[2-[[(2-bromo-4-methylphenyl)-(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]indol-1-yl]propanoate
CID 135262754
carbon dioxide;4-(4-methylphenyl)-1,4-thiazinane 1,1-dioxide
CID 160755106
2-(4-fluorophenyl)-N-[(1R)-1-(5-methylfuran-2-yl)ethyl]acetamide
CID 51922977
N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 63060590
N-[4-(azepan-1-yl)phenyl]-2-(4-methylphenyl)acetamide
CID 112985752
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 26371784
N-(3-methylphenyl)-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110649572

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[(5-methylfuran-2-yl)-[4-methyl-2-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[(5-methylfuran-2-yl)-[4-methyl-2-(trifluoromethyl)phenyl]methyl]acetamide (CID 135263197) is 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[(5-methylfuran-2-yl)-[4-methyl-2-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[(5-methylfuran-2-yl)-[4-methyl-2-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[(5-methylfuran-2-yl)-[4-methyl-2-(trifluoromethyl)phenyl]methyl]acetamide is Cc1ccc(C(NC(=O)Cc2ccc(N3CCS(=O)(=O)CC3)cc2)c2ccc(C)o2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[(5-methylfuran-2-yl)-[4-methyl-2-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is YQCPXORMPIYFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O4S/c1-17-3-9-21(22(15-17)26(27,28)29)25(23-10-4-18(2)35-23)30-24(32)16-19-5-7-20(8-6-19)31-11-13-36(33,34)14-12-31/h3-10,15,25H,11-14,16H2,1-2H3,(H,30,32).
What are the key properties of 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[(5-methylfuran-2-yl)-[4-methyl-2-(trifluoromethyl)phenyl]methyl]acetamide?
2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[(5-methylfuran-2-yl)-[4-methyl-2-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 520.57 g/mol, XLogP of 4.60, 6 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-[(5-methylfuran-2-yl)-[4-methyl-2-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 135263197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).