[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thieno[3,2-c]pyridin-2-yl]boronic acid

C16H22BN3O4S — CID 162432463

IUPAC[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thieno[3,2-c]pyridin-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cc3sc(B(O)O)cc3cn2)CC1
InChIInChI=1S/C16H22BN3O4S/c1-16(2,3)24-15(21)20-6-4-19(5-7-20)14-9-12-11(10-18-14)8-13(25-12)17(22)23/h8-10,22-23H,4-7H2,1-3H3
InChIKeySEHTXJYPAGOIOX-UHFFFAOYSA-N
MW363.25 g/mol
LogP1.03
Rot. Bonds2

About [6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thieno[3,2-c]pyridin-2-yl]boronic acid

[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thieno[3,2-c]pyridin-2-yl]boronic acid (PubChem CID 162432463) has the molecular formula C16H22BN3O4S and a molecular weight of 363.25 g/mol. Its IUPAC name is [6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thieno[3,2-c]pyridin-2-yl]boronic acid.

Molecular Properties

Compound Name[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thieno[3,2-c]pyridin-2-yl]boronic acid
PubChem CID162432463
Molecular FormulaC16H22BN3O4S
Molecular Weight363.25 g/mol
Exact Mass363.14
IUPAC Name[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thieno[3,2-c]pyridin-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cc3sc(B(O)O)cc3cn2)CC1
InChIInChI=1S/C16H22BN3O4S/c1-16(2,3)24-15(21)20-6-4-19(5-7-20)14-9-12-11(10-18-14)8-13(25-12)17(22)23/h8-10,22-23H,4-7H2,1-3H3
InChIKeySEHTXJYPAGOIOX-UHFFFAOYSA-N
XLogP1.03
TPSA86.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-ethynyl-5-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 175400380
tert-butyl 4-(6-tert-butylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126850013
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-[5-(1-hydroxypropyl)-4-methyl-2-pyridinyl]piperazine-1-carboxylate
CID 102545634
tert-butyl 4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxylate
CID 86690166
tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 70812514
tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183
tert-butyl 4-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperazine-1-carboxylate
CID 23401058
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
CID 89017886
CID 89017886
tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550

Frequently Asked Questions

What is the IUPAC name of [6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thieno[3,2-c]pyridin-2-yl]boronic acid?
The IUPAC name of [6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thieno[3,2-c]pyridin-2-yl]boronic acid (CID 162432463) is [6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thieno[3,2-c]pyridin-2-yl]boronic acid.
What is the SMILES notation for [6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thieno[3,2-c]pyridin-2-yl]boronic acid?
The canonical SMILES for [6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thieno[3,2-c]pyridin-2-yl]boronic acid is CC(C)(C)OC(=O)N1CCN(c2cc3sc(B(O)O)cc3cn2)CC1.
What is the InChIKey of [6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thieno[3,2-c]pyridin-2-yl]boronic acid?
The InChIKey is SEHTXJYPAGOIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BN3O4S/c1-16(2,3)24-15(21)20-6-4-19(5-7-20)14-9-12-11(10-18-14)8-13(25-12)17(22)23/h8-10,22-23H,4-7H2,1-3H3.
What are the key properties of [6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thieno[3,2-c]pyridin-2-yl]boronic acid?
[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thieno[3,2-c]pyridin-2-yl]boronic acid has a molecular weight of 363.25 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thieno[3,2-c]pyridin-2-yl]boronic acid is sourced from PubChem (CID 162432463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).