N,N-bis(1-benzofuran-2-ylmethyl)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methanamine

C31H29N3O2S — CID 57184007

IUPACN,N-bis(1-benzofuran-2-ylmethyl)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methanamine
SMILESc1ccc2oc(CN(Cc3cc4ccccc4o3)CC3CCN(c4nc5ccccc5s4)CC3)cc2c1
InChIInChI=1S/C31H29N3O2S/c1-4-10-28-23(7-1)17-25(35-28)20-33(21-26-18-24-8-2-5-11-29(24)36-26)19-22-13-15-34(16-14-22)31-32-27-9-3-6-12-30(27)37-31/h1-12,17-18,22H,13-16,19-21H2
InChIKeyRXJYFKHNVMBSOF-UHFFFAOYSA-N
MW507.66 g/mol
LogP7.71
Rot. Bonds7

About N,N-bis(1-benzofuran-2-ylmethyl)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methanamine

N,N-bis(1-benzofuran-2-ylmethyl)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methanamine (PubChem CID 57184007) has the molecular formula C31H29N3O2S and a molecular weight of 507.66 g/mol. Its IUPAC name is N,N-bis(1-benzofuran-2-ylmethyl)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methanamine.

Molecular Properties

Compound NameN,N-bis(1-benzofuran-2-ylmethyl)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methanamine
PubChem CID57184007
Molecular FormulaC31H29N3O2S
Molecular Weight507.66 g/mol
Exact Mass507.20
IUPAC NameN,N-bis(1-benzofuran-2-ylmethyl)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methanamine
SMILESc1ccc2oc(CN(Cc3cc4ccccc4o3)CC3CCN(c4nc5ccccc5s4)CC3)cc2c1
InChIInChI=1S/C31H29N3O2S/c1-4-10-28-23(7-1)17-25(35-28)20-33(21-26-18-24-8-2-5-11-29(24)36-26)19-22-13-15-34(16-14-22)31-32-27-9-3-6-12-30(27)37-31/h1-12,17-18,22H,13-16,19-21H2
InChIKeyRXJYFKHNVMBSOF-UHFFFAOYSA-N
XLogP7.71
TPSA45.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(1-benzofuran-2-ylmethyl)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methanamine?
The IUPAC name of N,N-bis(1-benzofuran-2-ylmethyl)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methanamine (CID 57184007) is N,N-bis(1-benzofuran-2-ylmethyl)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methanamine.
What is the SMILES notation for N,N-bis(1-benzofuran-2-ylmethyl)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methanamine?
The canonical SMILES for N,N-bis(1-benzofuran-2-ylmethyl)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methanamine is c1ccc2oc(CN(Cc3cc4ccccc4o3)CC3CCN(c4nc5ccccc5s4)CC3)cc2c1.
What is the InChIKey of N,N-bis(1-benzofuran-2-ylmethyl)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methanamine?
The InChIKey is RXJYFKHNVMBSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O2S/c1-4-10-28-23(7-1)17-25(35-28)20-33(21-26-18-24-8-2-5-11-29(24)36-26)19-22-13-15-34(16-14-22)31-32-27-9-3-6-12-30(27)37-31/h1-12,17-18,22H,13-16,19-21H2.
What are the key properties of N,N-bis(1-benzofuran-2-ylmethyl)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methanamine?
N,N-bis(1-benzofuran-2-ylmethyl)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methanamine has a molecular weight of 507.66 g/mol, XLogP of 7.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(1-benzofuran-2-ylmethyl)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methanamine is sourced from PubChem (CID 57184007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).