N-[[4-(3-bromo-4-methoxyphenyl)-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide

C23H21BrN2O3S — CID 177019590

IUPACN-[[4-(3-bromo-4-methoxyphenyl)-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide
SMILESCOc1ccc(-c2ccnc(CNC(=O)c3ccc4c(c3)SCCOC4)c2)cc1Br
InChIInChI=1S/C23H21BrN2O3S/c1-28-21-5-4-15(11-20(21)24)16-6-7-25-19(10-16)13-26-23(27)17-2-3-18-14-29-8-9-30-22(18)12-17/h2-7,10-12H,8-9,13-14H2,1H3,(H,26,27)
InChIKeyPGSVRIMUBHCNKV-UHFFFAOYSA-N
MW485.40 g/mol
LogP5.07
Rot. Bonds5

About N-[[4-(3-bromo-4-methoxyphenyl)-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide

N-[[4-(3-bromo-4-methoxyphenyl)-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide (PubChem CID 177019590) has the molecular formula C23H21BrN2O3S and a molecular weight of 485.40 g/mol. Its IUPAC name is N-[[4-(3-bromo-4-methoxyphenyl)-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-bromo-4-methoxyphenyl)-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide
PubChem CID177019590
Molecular FormulaC23H21BrN2O3S
Molecular Weight485.40 g/mol
Exact Mass484.05
IUPAC NameN-[[4-(3-bromo-4-methoxyphenyl)-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide
SMILESCOc1ccc(-c2ccnc(CNC(=O)c3ccc4c(c3)SCCOC4)c2)cc1Br
InChIInChI=1S/C23H21BrN2O3S/c1-28-21-5-4-15(11-20(21)24)16-6-7-25-19(10-16)13-26-23(27)17-2-3-18-14-29-8-9-30-22(18)12-17/h2-7,10-12H,8-9,13-14H2,1H3,(H,26,27)
InChIKeyPGSVRIMUBHCNKV-UHFFFAOYSA-N
XLogP5.07
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.40
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[4-(3-bromo-4-methoxyphenyl)-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide
CID 177019575
N-[[4-(4-methoxy-3-pyridin-2-ylphenyl)-2-pyridinyl]methyl]-1-oxo-3,5-dihydro-2H-4,1λ4-benzoxathiepine-8-carboxamide
CID 177019372
N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 177019366
3-bromo-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 47290705
3-bromo-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 27259778
3-bromo-N-[2-[(3-bromo-4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 5120217
3-bromo-N-(furan-3-ylmethyl)-4-methoxybenzamide
CID 47034242
3-bromo-N-(furan-2-ylmethyl)-4-methoxybenzamide
CID 935458
3-bromo-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 60735936
3-bromo-N-ethyl-4-methoxybenzamide
CID 51200283
N-[[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019515
3-bromo-4-methoxy-N-[(4-methyloxan-4-yl)methyl]benzamide
CID 103742483

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromo-4-methoxyphenyl)-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide?
The IUPAC name of N-[[4-(3-bromo-4-methoxyphenyl)-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide (CID 177019590) is N-[[4-(3-bromo-4-methoxyphenyl)-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide.
What is the SMILES notation for N-[[4-(3-bromo-4-methoxyphenyl)-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide?
The canonical SMILES for N-[[4-(3-bromo-4-methoxyphenyl)-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide is COc1ccc(-c2ccnc(CNC(=O)c3ccc4c(c3)SCCOC4)c2)cc1Br.
What is the InChIKey of N-[[4-(3-bromo-4-methoxyphenyl)-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide?
The InChIKey is PGSVRIMUBHCNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O3S/c1-28-21-5-4-15(11-20(21)24)16-6-7-25-19(10-16)13-26-23(27)17-2-3-18-14-29-8-9-30-22(18)12-17/h2-7,10-12H,8-9,13-14H2,1H3,(H,26,27).
What are the key properties of N-[[4-(3-bromo-4-methoxyphenyl)-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide?
N-[[4-(3-bromo-4-methoxyphenyl)-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide has a molecular weight of 485.40 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromo-4-methoxyphenyl)-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 177019590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).