[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone

C25H27BN2O3S2 — CID 90206890

IUPAC[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone
SMILESCSc1sc(C(=O)N2CCC(c3cccc(CN)c3)CC2)cc1-c1cccc2c1COB2O
InChIInChI=1S/C25H27BN2O3S2/c1-32-25-20(19-6-3-7-22-21(19)15-31-26(22)30)13-23(33-25)24(29)28-10-8-17(9-11-28)18-5-2-4-16(12-18)14-27/h2-7,12-13,17,30H,8-11,14-15,27H2,1H3
InChIKeyKCKPLYWOBIVLLL-UHFFFAOYSA-N
MW478.45 g/mol
LogP3.83
Rot. Bonds5

About [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone (PubChem CID 90206890) has the molecular formula C25H27BN2O3S2 and a molecular weight of 478.45 g/mol. Its IUPAC name is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone
PubChem CID90206890
Molecular FormulaC25H27BN2O3S2
Molecular Weight478.45 g/mol
Exact Mass478.16
IUPAC Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone
SMILESCSc1sc(C(=O)N2CCC(c3cccc(CN)c3)CC2)cc1-c1cccc2c1COB2O
InChIInChI=1S/C25H27BN2O3S2/c1-32-25-20(19-6-3-7-22-21(19)15-31-26(22)30)13-23(33-25)24(29)28-10-8-17(9-11-28)18-5-2-4-16(12-18)14-27/h2-7,12-13,17,30H,8-11,14-15,27H2,1H3
InChIKeyKCKPLYWOBIVLLL-UHFFFAOYSA-N
XLogP3.83
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone?
The IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone (CID 90206890) is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone.
What is the SMILES notation for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone?
The canonical SMILES for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone is CSc1sc(C(=O)N2CCC(c3cccc(CN)c3)CC2)cc1-c1cccc2c1COB2O.
What is the InChIKey of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone?
The InChIKey is KCKPLYWOBIVLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BN2O3S2/c1-32-25-20(19-6-3-7-22-21(19)15-31-26(22)30)13-23(33-25)24(29)28-10-8-17(9-11-28)18-5-2-4-16(12-18)14-27/h2-7,12-13,17,30H,8-11,14-15,27H2,1H3.
What are the key properties of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone?
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone has a molecular weight of 478.45 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone is sourced from PubChem (CID 90206890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).