[5-amino-5-[1-[5-amino-2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]tetrazol-5-yl]pentyl]boronic acid

C16H26BN7O4S — CID 170795463

IUPAC[5-amino-5-[1-[5-amino-2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNc1ccc(N2CCS(=O)(=O)CC2)c(-n2nnnc2C(N)CCCCB(O)O)c1
InChIInChI=1S/C16H26BN7O4S/c18-12-4-5-14(23-7-9-29(27,28)10-8-23)15(11-12)24-16(20-21-22-24)13(19)3-1-2-6-17(25)26/h4-5,11,13,25-26H,1-3,6-10,18-19H2
InChIKeyUPWFCCHYLJXVAZ-UHFFFAOYSA-N
MW423.31 g/mol
LogP-0.88
Rot. Bonds8

About [5-amino-5-[1-[5-amino-2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]tetrazol-5-yl]pentyl]boronic acid

[5-amino-5-[1-[5-amino-2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]tetrazol-5-yl]pentyl]boronic acid (PubChem CID 170795463) has the molecular formula C16H26BN7O4S and a molecular weight of 423.31 g/mol. Its IUPAC name is [5-amino-5-[1-[5-amino-2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-[5-amino-2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]tetrazol-5-yl]pentyl]boronic acid
PubChem CID170795463
Molecular FormulaC16H26BN7O4S
Molecular Weight423.31 g/mol
Exact Mass423.19
IUPAC Name[5-amino-5-[1-[5-amino-2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNc1ccc(N2CCS(=O)(=O)CC2)c(-n2nnnc2C(N)CCCCB(O)O)c1
InChIInChI=1S/C16H26BN7O4S/c18-12-4-5-14(23-7-9-29(27,28)10-8-23)15(11-12)24-16(20-21-22-24)13(19)3-1-2-6-17(25)26/h4-5,11,13,25-26H,1-3,6-10,18-19H2
InChIKeyUPWFCCHYLJXVAZ-UHFFFAOYSA-N
XLogP-0.88
TPSA173.48 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.31
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-amino-5-[1-[5-amino-2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]tetrazol-5-yl]pentyl]boronic acid?
The IUPAC name of [5-amino-5-[1-[5-amino-2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]tetrazol-5-yl]pentyl]boronic acid (CID 170795463) is [5-amino-5-[1-[5-amino-2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [5-amino-5-[1-[5-amino-2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [5-amino-5-[1-[5-amino-2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]tetrazol-5-yl]pentyl]boronic acid is Nc1ccc(N2CCS(=O)(=O)CC2)c(-n2nnnc2C(N)CCCCB(O)O)c1.
What is the InChIKey of [5-amino-5-[1-[5-amino-2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is UPWFCCHYLJXVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BN7O4S/c18-12-4-5-14(23-7-9-29(27,28)10-8-23)15(11-12)24-16(20-21-22-24)13(19)3-1-2-6-17(25)26/h4-5,11,13,25-26H,1-3,6-10,18-19H2.
What are the key properties of [5-amino-5-[1-[5-amino-2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]tetrazol-5-yl]pentyl]boronic acid?
[5-amino-5-[1-[5-amino-2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 423.31 g/mol, XLogP of -0.88, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-[5-amino-2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]tetrazol-5-yl]pentyl]boronic acid is sourced from PubChem (CID 170795463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).