N'-hydroxy-2-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-[2-(2H-tetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1-benzothiophene-5-carboximidamide

C24H28N10O4S3 — CID 139898125

About N'-hydroxy-2-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-[2-(2H-tetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1-benzothiophene-5-carboximidamide

N'-hydroxy-2-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-[2-(2H-tetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1-benzothiophene-5-carboximidamide (PubChem CID 139898125) has the molecular formula C24H28N10O4S3 and a molecular weight of 616.76 g/mol. Its IUPAC name is N'-hydroxy-2-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-[2-(2H-tetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1-benzothiophene-5-carboximidamide.

Molecular Properties

• Compound Name: N'-hydroxy-2-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-[2-(2H-tetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1-benzothiophene-5-carboximidamide
• PubChem CID: 139898125
• Molecular Formula: C24H28N10O4S3
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.15
• IUPAC Name: N'-hydroxy-2-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-[2-(2H-tetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1-benzothiophene-5-carboximidamide
• SMILES: CN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5cc(C(N)=NO)ccc5s4)CC3CCc3nn[nH]n3)sc2C1
• InChI: InChI=1S/C24H28N10O4S3/c1-32-7-6-17-19(13-32)40-23(26-17)24(35)34-9-8-33(12-16(34)3-5-20-27-30-31-28-20)41(37,38)21-11-15-10-14(22(25)29-36)2-4-18(15)39-21/h2,4,10-11,16,36H,3,5-9,12-13H2,1H3,(H2,25,29)(H,27,28,30,31)
• InChIKey: ARPUGPSHRTUNND-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 186.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-[2-(2H-tetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1-benzothiophene-5-carboximidamide?

The IUPAC name of N'-hydroxy-2-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-[2-(2H-tetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1-benzothiophene-5-carboximidamide (CID 139898125) is N'-hydroxy-2-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-[2-(2H-tetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1-benzothiophene-5-carboximidamide.

What is the SMILES notation for N'-hydroxy-2-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-[2-(2H-tetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1-benzothiophene-5-carboximidamide?

The canonical SMILES for N'-hydroxy-2-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-[2-(2H-tetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1-benzothiophene-5-carboximidamide is CN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5cc(C(N)=NO)ccc5s4)CC3CCc3nn[nH]n3)sc2C1.

What is the InChIKey of N'-hydroxy-2-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-[2-(2H-tetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1-benzothiophene-5-carboximidamide?

The InChIKey is ARPUGPSHRTUNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N10O4S3/c1-32-7-6-17-19(13-32)40-23(26-17)24(35)34-9-8-33(12-16(34)3-5-20-27-30-31-28-20)41(37,38)21-11-15-10-14(22(25)29-36)2-4-18(15)39-21/h2,4,10-11,16,36H,3,5-9,12-13H2,1H3,(H2,25,29)(H,27,28,30,31).

What are the key properties of N'-hydroxy-2-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-[2-(2H-tetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1-benzothiophene-5-carboximidamide?

N'-hydroxy-2-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-[2-(2H-tetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1-benzothiophene-5-carboximidamide has a molecular weight of 616.76 g/mol, XLogP of 1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-2-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-[2-(2H-tetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1-benzothiophene-5-carboximidamide is sourced from PubChem (CID 139898125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).