(2S)-1-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-hydroxy-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide

C24H23N3O3S — CID 134107872

IUPAC(2S)-1-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-hydroxy-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccccc1CNC(=O)[C@@H]1CC(O)CN1c1nc(-c2cc3ccccc3o2)cs1
InChIInChI=1S/C24H23N3O3S/c1-15-6-2-3-8-17(15)12-25-23(29)20-11-18(28)13-27(20)24-26-19(14-31-24)22-10-16-7-4-5-9-21(16)30-22/h2-10,14,18,20,28H,11-13H2,1H3,(H,25,29)/t18?,20-/m0/s1
InChIKeyQFYOSFKEVKEWNS-IJHRGXPZSA-N
MW433.53 g/mol
LogP4.12
Rot. Bonds5

About (2S)-1-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-hydroxy-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-hydroxy-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 134107872) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is (2S)-1-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-hydroxy-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-hydroxy-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID134107872
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name(2S)-1-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-hydroxy-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccccc1CNC(=O)[C@@H]1CC(O)CN1c1nc(-c2cc3ccccc3o2)cs1
InChIInChI=1S/C24H23N3O3S/c1-15-6-2-3-8-17(15)12-25-23(29)20-11-18(28)13-27(20)24-26-19(14-31-24)22-10-16-7-4-5-9-21(16)30-22/h2-10,14,18,20,28H,11-13H2,1H3,(H,25,29)/t18?,20-/m0/s1
InChIKeyQFYOSFKEVKEWNS-IJHRGXPZSA-N
XLogP4.12
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-hydroxy-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-hydroxy-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide (CID 134107872) is (2S)-1-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-hydroxy-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-hydroxy-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-hydroxy-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide is Cc1ccccc1CNC(=O)[C@@H]1CC(O)CN1c1nc(-c2cc3ccccc3o2)cs1.
What is the InChIKey of (2S)-1-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-hydroxy-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is QFYOSFKEVKEWNS-IJHRGXPZSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-15-6-2-3-8-17(15)12-25-23(29)20-11-18(28)13-27(20)24-26-19(14-31-24)22-10-16-7-4-5-9-21(16)30-22/h2-10,14,18,20,28H,11-13H2,1H3,(H,25,29)/t18?,20-/m0/s1.
What are the key properties of (2S)-1-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-hydroxy-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-hydroxy-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-hydroxy-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134107872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).