(2R)-1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide

C22H20N4O2S — CID 124759800

IUPAC(2R)-1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(-c2cccs2)c1)[C@H]1CCCN1c1nc2ccccc2o1
InChIInChI=1S/C22H20N4O2S/c27-21(24-14-15-9-10-23-17(13-15)20-8-4-12-29-20)18-6-3-11-26(18)22-25-16-5-1-2-7-19(16)28-22/h1-2,4-5,7-10,12-13,18H,3,6,11,14H2,(H,24,27)/t18-/m1/s1
InChIKeyIBOBEKUVMWLNJH-GOSISDBHSA-N
MW404.50 g/mol
LogP4.24
Rot. Bonds5

About (2R)-1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide

(2R)-1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 124759800) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is (2R)-1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
PubChem CID124759800
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name(2R)-1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(-c2cccs2)c1)[C@H]1CCCN1c1nc2ccccc2o1
InChIInChI=1S/C22H20N4O2S/c27-21(24-14-15-9-10-23-17(13-15)20-8-4-12-29-20)18-6-3-11-26(18)22-25-16-5-1-2-7-19(16)28-22/h1-2,4-5,7-10,12-13,18H,3,6,11,14H2,(H,24,27)/t18-/m1/s1
InChIKeyIBOBEKUVMWLNJH-GOSISDBHSA-N
XLogP4.24
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(1,3-benzoxazol-2-yl)-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 129355095
(2R)-1-(1,3-benzoxazol-2-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 97427865
1-(1,3-benzoxazol-2-yl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 90628011
1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 121177816
(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
CID 93429227
4-oxo-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]chromene-2-carboxamide
CID 91630333
tert-butyl N-[3-[[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propyl]carbamate
CID 126850572
1-(1,3-benzoxazol-2-yl)-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]piperidine-2-carboxamide
CID 18340171
1-(1,3-benzoxazol-2-yl)-N-(2-bromophenyl)pyrrolidine-2-carboxamide
CID 71809846
(2S)-1-(1,3-benzoxazol-2-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 124759150
2-(2-chlorophenyl)-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]acetamide
CID 91630326
1-(1,3-benzoxazol-2-yl)-N-benzylpiperidine-3-carboxamide
CID 3622789

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide (CID 124759800) is (2R)-1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccnc(-c2cccs2)c1)[C@H]1CCCN1c1nc2ccccc2o1.
What is the InChIKey of (2R)-1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is IBOBEKUVMWLNJH-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20N4O2S/c27-21(24-14-15-9-10-23-17(13-15)20-8-4-12-29-20)18-6-3-11-26(18)22-25-16-5-1-2-7-19(16)28-22/h1-2,4-5,7-10,12-13,18H,3,6,11,14H2,(H,24,27)/t18-/m1/s1.
What are the key properties of (2R)-1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide?
(2R)-1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 124759800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).