N-[5-[(4-bromophenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide

C19H23BrN4O4S2 — CID 11627684

IUPACN-[5-[(4-bromophenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(S(=O)(=O)N(Cc2ccc(Br)cc2)C2CCCCNC2=O)s1
InChIInChI=1S/C19H23BrN4O4S2/c1-12-18(29-19(22-12)23-13(2)25)30(27,28)24(11-14-6-8-15(20)9-7-14)16-5-3-4-10-21-17(16)26/h6-9,16H,3-5,10-11H2,1-2H3,(H,21,26)(H,22,23,25)
InChIKeyBHPCZRZATIMQLR-UHFFFAOYSA-N
MW515.46 g/mol
LogP3.03
Rot. Bonds6

About N-[5-[(4-bromophenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[(4-bromophenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 11627684) has the molecular formula C19H23BrN4O4S2 and a molecular weight of 515.46 g/mol. Its IUPAC name is N-[5-[(4-bromophenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(4-bromophenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID11627684
Molecular FormulaC19H23BrN4O4S2
Molecular Weight515.46 g/mol
Exact Mass514.03
IUPAC NameN-[5-[(4-bromophenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(S(=O)(=O)N(Cc2ccc(Br)cc2)C2CCCCNC2=O)s1
InChIInChI=1S/C19H23BrN4O4S2/c1-12-18(29-19(22-12)23-13(2)25)30(27,28)24(11-14-6-8-15(20)9-7-14)16-5-3-4-10-21-17(16)26/h6-9,16H,3-5,10-11H2,1-2H3,(H,21,26)(H,22,23,25)
InChIKeyBHPCZRZATIMQLR-UHFFFAOYSA-N
XLogP3.03
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.46
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-bromophenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[(4-bromophenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 11627684) is N-[5-[(4-bromophenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[(4-bromophenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[(4-bromophenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(S(=O)(=O)N(Cc2ccc(Br)cc2)C2CCCCNC2=O)s1.
What is the InChIKey of N-[5-[(4-bromophenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is BHPCZRZATIMQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O4S2/c1-12-18(29-19(22-12)23-13(2)25)30(27,28)24(11-14-6-8-15(20)9-7-14)16-5-3-4-10-21-17(16)26/h6-9,16H,3-5,10-11H2,1-2H3,(H,21,26)(H,22,23,25).
What are the key properties of N-[5-[(4-bromophenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
N-[5-[(4-bromophenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 515.46 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-bromophenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 11627684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).