1-[2-[4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperazin-1-yl]acetyl]pyrrolidin-2-one

C25H28N4O3S — CID 175095384

IUPAC1-[2-[4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperazin-1-yl]acetyl]pyrrolidin-2-one
SMILESO=C1CCCN1C(=O)CN1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C25H28N4O3S/c30-23-6-3-12-29(23)24(31)18-28-16-14-27(15-17-28)13-11-19-7-9-20(10-8-19)32-25-26-21-4-1-2-5-22(21)33-25/h1-2,4-5,7-10H,3,6,11-18H2
InChIKeyMVQGUNXVTSQUJB-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.40
Rot. Bonds7

About 1-[2-[4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperazin-1-yl]acetyl]pyrrolidin-2-one

1-[2-[4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperazin-1-yl]acetyl]pyrrolidin-2-one (PubChem CID 175095384) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 1-[2-[4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperazin-1-yl]acetyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperazin-1-yl]acetyl]pyrrolidin-2-one
PubChem CID175095384
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name1-[2-[4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperazin-1-yl]acetyl]pyrrolidin-2-one
SMILESO=C1CCCN1C(=O)CN1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C25H28N4O3S/c30-23-6-3-12-29(23)24(31)18-28-16-14-27(15-17-28)13-11-19-7-9-20(10-8-19)32-25-26-21-4-1-2-5-22(21)33-25/h1-2,4-5,7-10H,3,6,11-18H2
InChIKeyMVQGUNXVTSQUJB-UHFFFAOYSA-N
XLogP3.40
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-[4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperazin-1-yl]acetyl]pyrrolidin-2-one with MolForge

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Related Compounds

2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole
CID 11451021
[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 151591767
tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate
CID 59989100
2-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole
CID 91111020
1-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propyl]pyrrolidin-2-one
CID 59989087
1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
CID 11190909
2-[4-[2-(1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]phenoxy]-1,3-benzothiazole
CID 141110870
3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 67302558
2-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenoxy]-1,3-benzothiazole
CID 91258771
2-[4-[2-[3-(2-methyltetrazol-5-yl)piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole
CID 59989110
2-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]-1,3-benzothiazole
CID 142996899
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 69147289

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperazin-1-yl]acetyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperazin-1-yl]acetyl]pyrrolidin-2-one (CID 175095384) is 1-[2-[4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperazin-1-yl]acetyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperazin-1-yl]acetyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperazin-1-yl]acetyl]pyrrolidin-2-one is O=C1CCCN1C(=O)CN1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 1-[2-[4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperazin-1-yl]acetyl]pyrrolidin-2-one?
The InChIKey is MVQGUNXVTSQUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c30-23-6-3-12-29(23)24(31)18-28-16-14-27(15-17-28)13-11-19-7-9-20(10-8-19)32-25-26-21-4-1-2-5-22(21)33-25/h1-2,4-5,7-10H,3,6,11-18H2.
What are the key properties of 1-[2-[4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperazin-1-yl]acetyl]pyrrolidin-2-one?
1-[2-[4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperazin-1-yl]acetyl]pyrrolidin-2-one has a molecular weight of 464.59 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperazin-1-yl]acetyl]pyrrolidin-2-one is sourced from PubChem (CID 175095384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).