N-[(2-bromo-4-methylphenyl)-phenylmethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]acetamide

C26H27BrN2O3S — CID 135262987

IUPACN-[(2-bromo-4-methylphenyl)-phenylmethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]acetamide
SMILESCc1ccc(C(NC(=O)Cc2ccc(N3CCS(=O)(=O)CC3)cc2)c2ccccc2)c(Br)c1
InChIInChI=1S/C26H27BrN2O3S/c1-19-7-12-23(24(27)17-19)26(21-5-3-2-4-6-21)28-25(30)18-20-8-10-22(11-9-20)29-13-15-33(31,32)16-14-29/h2-12,17,26H,13-16,18H2,1H3,(H,28,30)
InChIKeyIORQTJTZXROVKM-UHFFFAOYSA-N
MW527.48 g/mol
LogP4.44
Rot. Bonds6

About N-[(2-bromo-4-methylphenyl)-phenylmethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]acetamide

N-[(2-bromo-4-methylphenyl)-phenylmethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]acetamide (PubChem CID 135262987) has the molecular formula C26H27BrN2O3S and a molecular weight of 527.48 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)-phenylmethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)-phenylmethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]acetamide
PubChem CID135262987
Molecular FormulaC26H27BrN2O3S
Molecular Weight527.48 g/mol
Exact Mass526.09
IUPAC NameN-[(2-bromo-4-methylphenyl)-phenylmethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]acetamide
SMILESCc1ccc(C(NC(=O)Cc2ccc(N3CCS(=O)(=O)CC3)cc2)c2ccccc2)c(Br)c1
InChIInChI=1S/C26H27BrN2O3S/c1-19-7-12-23(24(27)17-19)26(21-5-3-2-4-6-21)28-25(30)18-20-8-10-22(11-9-20)29-13-15-33(31,32)16-14-29/h2-12,17,26H,13-16,18H2,1H3,(H,28,30)
InChIKeyIORQTJTZXROVKM-UHFFFAOYSA-N
XLogP4.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.48
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide
CID 135263084
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
2-(4-methylphenyl)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
CID 93487393
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
[(2-bromo-4-methylphenyl)-phenylmethyl]hydrazine
CID 105282916
2-(4-fluorophenyl)-N-[(R)-(3-methylphenyl)-phenylmethyl]acetamide
CID 100750032
2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-N-[(4-methyl-2-morpholin-4-ylphenyl)-phenylmethyl]acetamide
CID 135262930
2-(3-bromophenyl)-N-[(3-methylphenyl)-phenylmethyl]acetamide
CID 133189902
(1S)-1-[2-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanamine
CID 114068960
N-[(2,4-dimethylphenyl)-phenylmethyl]-2-[4-[2-(2-methyl-3-pyridinyl)ethoxy]phenyl]acetamide
CID 71494462
N-[(2,4-dimethylphenyl)-phenylmethyl]-2-[4-[(3-methyl-4-pyridinyl)methoxy]phenyl]acetamide
CID 90186375
N-benzhydryl-2-(4-ethoxyphenyl)acetamide
CID 26735218

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)-phenylmethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]acetamide?
The IUPAC name of N-[(2-bromo-4-methylphenyl)-phenylmethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]acetamide (CID 135262987) is N-[(2-bromo-4-methylphenyl)-phenylmethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]acetamide.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)-phenylmethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]acetamide?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)-phenylmethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]acetamide is Cc1ccc(C(NC(=O)Cc2ccc(N3CCS(=O)(=O)CC3)cc2)c2ccccc2)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)-phenylmethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]acetamide?
The InChIKey is IORQTJTZXROVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O3S/c1-19-7-12-23(24(27)17-19)26(21-5-3-2-4-6-21)28-25(30)18-20-8-10-22(11-9-20)29-13-15-33(31,32)16-14-29/h2-12,17,26H,13-16,18H2,1H3,(H,28,30).
What are the key properties of N-[(2-bromo-4-methylphenyl)-phenylmethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]acetamide?
N-[(2-bromo-4-methylphenyl)-phenylmethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]acetamide has a molecular weight of 527.48 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)-phenylmethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]acetamide is sourced from PubChem (CID 135262987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).