2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

C24H28N6O3S2 — CID 3931223

IUPAC2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)n1Cc1ccccc1
InChIInChI=1S/C24H28N6O3S2/c1-18-27-28-24(30(18)16-19-9-4-2-5-10-19)34-17-23(31)26-20-11-8-12-21(15-20)35(32,33)29-22-13-6-3-7-14-25-22/h2,4-5,8-12,15H,3,6-7,13-14,16-17H2,1H3,(H,25,29)(H,26,31)
InChIKeySRIZQRAVEGEMEN-UHFFFAOYSA-N
MW512.66 g/mol
LogP3.62
Rot. Bonds8

About 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (PubChem CID 3931223) has the molecular formula C24H28N6O3S2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
PubChem CID3931223
Molecular FormulaC24H28N6O3S2
Molecular Weight512.66 g/mol
Exact Mass512.17
IUPAC Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)n1Cc1ccccc1
InChIInChI=1S/C24H28N6O3S2/c1-18-27-28-24(30(18)16-19-9-4-2-5-10-19)34-17-23(31)26-20-11-8-12-21(15-20)35(32,33)29-22-13-6-3-7-14-25-22/h2,4-5,8-12,15H,3,6-7,13-14,16-17H2,1H3,(H,25,29)(H,26,31)
InChIKeySRIZQRAVEGEMEN-UHFFFAOYSA-N
XLogP3.62
TPSA118.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (CID 3931223) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is Cc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The InChIKey is SRIZQRAVEGEMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S2/c1-18-27-28-24(30(18)16-19-9-4-2-5-10-19)34-17-23(31)26-20-11-8-12-21(15-20)35(32,33)29-22-13-6-3-7-14-25-22/h2,4-5,8-12,15H,3,6-7,13-14,16-17H2,1H3,(H,25,29)(H,26,31).
What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide has a molecular weight of 512.66 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 3931223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).