1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)ethanamine

C25H31N3OS — CID 67883118

IUPAC1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)ethanamine
SMILESCC(C)c1cccc2c1OC(C(C)(N)C1CCN(c3nc4ccccc4s3)CC1)C2
InChIInChI=1S/C25H31N3OS/c1-16(2)19-8-6-7-17-15-22(29-23(17)19)25(3,26)18-11-13-28(14-12-18)24-27-20-9-4-5-10-21(20)30-24/h4-10,16,18,22H,11-15,26H2,1-3H3
InChIKeyGPPAXLOYHUWIRG-UHFFFAOYSA-N
MW421.61 g/mol
LogP5.36
Rot. Bonds4

About 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)ethanamine

1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)ethanamine (PubChem CID 67883118) has the molecular formula C25H31N3OS and a molecular weight of 421.61 g/mol. Its IUPAC name is 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)ethanamine.

Molecular Properties

Compound Name1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)ethanamine
PubChem CID67883118
Molecular FormulaC25H31N3OS
Molecular Weight421.61 g/mol
Exact Mass421.22
IUPAC Name1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)ethanamine
SMILESCC(C)c1cccc2c1OC(C(C)(N)C1CCN(c3nc4ccccc4s3)CC1)C2
InChIInChI=1S/C25H31N3OS/c1-16(2)19-8-6-7-17-15-22(29-23(17)19)25(3,26)18-11-13-28(14-12-18)24-27-20-9-4-5-10-21(20)30-24/h4-10,16,18,22H,11-15,26H2,1-3H3
InChIKeyGPPAXLOYHUWIRG-UHFFFAOYSA-N
XLogP5.36
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)ethanamine?
The IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)ethanamine (CID 67883118) is 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)ethanamine.
What is the SMILES notation for 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)ethanamine?
The canonical SMILES for 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)ethanamine is CC(C)c1cccc2c1OC(C(C)(N)C1CCN(c3nc4ccccc4s3)CC1)C2.
What is the InChIKey of 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)ethanamine?
The InChIKey is GPPAXLOYHUWIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3OS/c1-16(2)19-8-6-7-17-15-22(29-23(17)19)25(3,26)18-11-13-28(14-12-18)24-27-20-9-4-5-10-21(20)30-24/h4-10,16,18,22H,11-15,26H2,1-3H3.
What are the key properties of 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)ethanamine?
1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)ethanamine has a molecular weight of 421.61 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)ethanamine is sourced from PubChem (CID 67883118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).