1-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propyl]pyrrolidin-2-one

C26H31N3O2S — CID 59989087

IUPAC1-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCN(CCc1ccc(Oc2nc3ccccc3s2)cc1)CC1CC1
InChIInChI=1S/C26H31N3O2S/c30-25-7-3-16-29(25)17-4-15-28(19-21-8-9-21)18-14-20-10-12-22(13-11-20)31-26-27-23-5-1-2-6-24(23)32-26/h1-2,5-6,10-13,21H,3-4,7-9,14-19H2
InChIKeyQPJZLBGZBFOZHX-UHFFFAOYSA-N
MW449.62 g/mol
LogP5.36
Rot. Bonds11

About 1-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propyl]pyrrolidin-2-one

1-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propyl]pyrrolidin-2-one (PubChem CID 59989087) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is 1-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propyl]pyrrolidin-2-one
PubChem CID59989087
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name1-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCN(CCc1ccc(Oc2nc3ccccc3s2)cc1)CC1CC1
InChIInChI=1S/C26H31N3O2S/c30-25-7-3-16-29(25)17-4-15-28(19-21-8-9-21)18-14-20-10-12-22(13-11-20)31-26-27-23-5-1-2-6-24(23)32-26/h1-2,5-6,10-13,21H,3-4,7-9,14-19H2
InChIKeyQPJZLBGZBFOZHX-UHFFFAOYSA-N
XLogP5.36
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propyl]pyrrolidin-2-one (CID 59989087) is 1-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCN(CCc1ccc(Oc2nc3ccccc3s2)cc1)CC1CC1.
What is the InChIKey of 1-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propyl]pyrrolidin-2-one?
The InChIKey is QPJZLBGZBFOZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c30-25-7-3-16-29(25)17-4-15-28(19-21-8-9-21)18-14-20-10-12-22(13-11-20)31-26-27-23-5-1-2-6-24(23)32-26/h1-2,5-6,10-13,21H,3-4,7-9,14-19H2.
What are the key properties of 1-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propyl]pyrrolidin-2-one?
1-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propyl]pyrrolidin-2-one has a molecular weight of 449.62 g/mol, XLogP of 5.36, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 59989087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).