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

C23H26FN7O3S2 — CID 3457198

IUPAC2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESNn1c(Cc2ccccc2F)nnc1SCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C23H26FN7O3S2/c24-19-10-4-3-7-16(19)13-21-28-29-23(31(21)25)35-15-22(32)27-17-8-6-9-18(14-17)36(33,34)30-20-11-2-1-5-12-26-20/h3-4,6-10,14H,1-2,5,11-13,15,25H2,(H,26,30)(H,27,32)
InChIKeyLDUINRXGQZXMPV-UHFFFAOYSA-N
MW531.64 g/mol
LogP2.70
Rot. Bonds8

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

2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (PubChem CID 3457198) has the molecular formula C23H26FN7O3S2 and a molecular weight of 531.64 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2-fluorophenyl)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-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
PubChem CID3457198
Molecular FormulaC23H26FN7O3S2
Molecular Weight531.64 g/mol
Exact Mass531.15
IUPAC Name2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESNn1c(Cc2ccccc2F)nnc1SCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C23H26FN7O3S2/c24-19-10-4-3-7-16(19)13-21-28-29-23(31(21)25)35-15-22(32)27-17-8-6-9-18(14-17)36(33,34)30-20-11-2-1-5-12-26-20/h3-4,6-10,14H,1-2,5,11-13,15,25H2,(H,26,30)(H,27,32)
InChIKeyLDUINRXGQZXMPV-UHFFFAOYSA-N
XLogP2.70
TPSA144.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-(2-fluorophenyl)propanoate
CID 55368181
2-(1-benzyltetrazol-5-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 16570865
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 2637386
2-(phenylcarbamoylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 24583595
2-(2,6-dichlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55338256
3-[5-(2-fluorophenyl)furan-2-yl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 24505922
2-(2-nitrophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 18230237
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 4007153
2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 4676072
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide
CID 55665075
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 4791093
2-[methyl-[(2-methylphenyl)methyl]amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 27215703

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2-fluorophenyl)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-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (CID 3457198) is 2-[[4-amino-5-[(2-fluorophenyl)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-amino-5-[(2-fluorophenyl)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-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is Nn1c(Cc2ccccc2F)nnc1SCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1.
What is the InChIKey of 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The InChIKey is LDUINRXGQZXMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O3S2/c24-19-10-4-3-7-16(19)13-21-28-29-23(31(21)25)35-15-22(32)27-17-8-6-9-18(14-17)36(33,34)30-20-11-2-1-5-12-26-20/h3-4,6-10,14H,1-2,5,11-13,15,25H2,(H,26,30)(H,27,32).
What are the key properties of 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
2-[[4-amino-5-[(2-fluorophenyl)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 531.64 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2-fluorophenyl)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 3457198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).