[(3S)-3-[[1-(5-phenyl-1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone

C26H27N5O2S — CID 56963507

IUPAC[(3S)-3-[[1-(5-phenyl-1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone
SMILESO=C(c1nccs1)N1CC[C@H](NC2CN(C(=O)N3Cc4ccc(-c5ccccc5)cc4C3)C2)C1
InChIInChI=1S/C26H27N5O2S/c32-25(24-27-9-11-34-24)29-10-8-22(15-29)28-23-16-31(17-23)26(33)30-13-20-7-6-19(12-21(20)14-30)18-4-2-1-3-5-18/h1-7,9,11-12,22-23,28H,8,10,13-17H2/t22-/m0/s1
InChIKeySIJZFGQIBHLFQH-QFIPXVFZSA-N
MW473.60 g/mol
LogP3.43
Rot. Bonds4

About [(3S)-3-[[1-(5-phenyl-1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone

[(3S)-3-[[1-(5-phenyl-1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone (PubChem CID 56963507) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is [(3S)-3-[[1-(5-phenyl-1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[[1-(5-phenyl-1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone
PubChem CID56963507
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC Name[(3S)-3-[[1-(5-phenyl-1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone
SMILESO=C(c1nccs1)N1CC[C@H](NC2CN(C(=O)N3Cc4ccc(-c5ccccc5)cc4C3)C2)C1
InChIInChI=1S/C26H27N5O2S/c32-25(24-27-9-11-34-24)29-10-8-22(15-29)28-23-16-31(17-23)26(33)30-13-20-7-6-19(12-21(20)14-30)18-4-2-1-3-5-18/h1-7,9,11-12,22-23,28H,8,10,13-17H2/t22-/m0/s1
InChIKeySIJZFGQIBHLFQH-QFIPXVFZSA-N
XLogP3.43
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-[[1-(5-phenyl-1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[1-(5-phenyl-1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone?
The IUPAC name of [(3S)-3-[[1-(5-phenyl-1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone (CID 56963507) is [(3S)-3-[[1-(5-phenyl-1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone.
What is the SMILES notation for [(3S)-3-[[1-(5-phenyl-1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone?
The canonical SMILES for [(3S)-3-[[1-(5-phenyl-1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone is O=C(c1nccs1)N1CC[C@H](NC2CN(C(=O)N3Cc4ccc(-c5ccccc5)cc4C3)C2)C1.
What is the InChIKey of [(3S)-3-[[1-(5-phenyl-1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone?
The InChIKey is SIJZFGQIBHLFQH-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27N5O2S/c32-25(24-27-9-11-34-24)29-10-8-22(15-29)28-23-16-31(17-23)26(33)30-13-20-7-6-19(12-21(20)14-30)18-4-2-1-3-5-18/h1-7,9,11-12,22-23,28H,8,10,13-17H2/t22-/m0/s1.
What are the key properties of [(3S)-3-[[1-(5-phenyl-1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone?
[(3S)-3-[[1-(5-phenyl-1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone has a molecular weight of 473.60 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[1-(5-phenyl-1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 56963507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).