3-[4-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]piperazin-1-yl]-1,2-benzothiazole

C29H31N3OS — CID 19028773

IUPAC3-[4-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]piperazin-1-yl]-1,2-benzothiazole
SMILESc1ccc(C2(CCCN3CCN(c4nsc5ccccc45)CC3)COCc3ccccc32)cc1
InChIInChI=1S/C29H31N3OS/c1-2-10-24(11-3-1)29(22-33-21-23-9-4-6-13-26(23)29)15-8-16-31-17-19-32(20-18-31)28-25-12-5-7-14-27(25)34-30-28/h1-7,9-14H,8,15-22H2
InChIKeyGNVUYQAFBULENM-UHFFFAOYSA-N
MW469.65 g/mol
LogP5.72
Rot. Bonds6

About 3-[4-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]piperazin-1-yl]-1,2-benzothiazole

3-[4-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]piperazin-1-yl]-1,2-benzothiazole (PubChem CID 19028773) has the molecular formula C29H31N3OS and a molecular weight of 469.65 g/mol. Its IUPAC name is 3-[4-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]piperazin-1-yl]-1,2-benzothiazole.

Molecular Properties

Compound Name3-[4-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]piperazin-1-yl]-1,2-benzothiazole
PubChem CID19028773
Molecular FormulaC29H31N3OS
Molecular Weight469.65 g/mol
Exact Mass469.22
IUPAC Name3-[4-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]piperazin-1-yl]-1,2-benzothiazole
SMILESc1ccc(C2(CCCN3CCN(c4nsc5ccccc45)CC3)COCc3ccccc32)cc1
InChIInChI=1S/C29H31N3OS/c1-2-10-24(11-3-1)29(22-33-21-23-9-4-6-13-26(23)29)15-8-16-31-17-19-32(20-18-31)28-25-12-5-7-14-27(25)34-30-28/h1-7,9-14H,8,15-22H2
InChIKeyGNVUYQAFBULENM-UHFFFAOYSA-N
XLogP5.72
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]piperazin-1-yl]-1,2-benzothiazole?
The IUPAC name of 3-[4-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]piperazin-1-yl]-1,2-benzothiazole (CID 19028773) is 3-[4-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]piperazin-1-yl]-1,2-benzothiazole.
What is the SMILES notation for 3-[4-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]piperazin-1-yl]-1,2-benzothiazole?
The canonical SMILES for 3-[4-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]piperazin-1-yl]-1,2-benzothiazole is c1ccc(C2(CCCN3CCN(c4nsc5ccccc45)CC3)COCc3ccccc32)cc1.
What is the InChIKey of 3-[4-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]piperazin-1-yl]-1,2-benzothiazole?
The InChIKey is GNVUYQAFBULENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3OS/c1-2-10-24(11-3-1)29(22-33-21-23-9-4-6-13-26(23)29)15-8-16-31-17-19-32(20-18-31)28-25-12-5-7-14-27(25)34-30-28/h1-7,9-14H,8,15-22H2.
What are the key properties of 3-[4-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]piperazin-1-yl]-1,2-benzothiazole?
3-[4-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]piperazin-1-yl]-1,2-benzothiazole has a molecular weight of 469.65 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]piperazin-1-yl]-1,2-benzothiazole is sourced from PubChem (CID 19028773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).