1-(1,3-benzoxazol-2-yl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide

C22H20N4O2S — CID 90628011

IUPAC1-(1,3-benzoxazol-2-yl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cncc(-c2ccsc2)c1)C1CCCN1c1nc2ccccc2o1
InChIInChI=1S/C22H20N4O2S/c27-21(24-12-15-10-17(13-23-11-15)16-7-9-29-14-16)19-5-3-8-26(19)22-25-18-4-1-2-6-20(18)28-22/h1-2,4,6-7,9-11,13-14,19H,3,5,8,12H2,(H,24,27)
InChIKeyPHSDJHZTURBFET-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.24
Rot. Bonds5

About 1-(1,3-benzoxazol-2-yl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide

1-(1,3-benzoxazol-2-yl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 90628011) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-yl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-yl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
PubChem CID90628011
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name1-(1,3-benzoxazol-2-yl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cncc(-c2ccsc2)c1)C1CCCN1c1nc2ccccc2o1
InChIInChI=1S/C22H20N4O2S/c27-21(24-12-15-10-17(13-23-11-15)16-7-9-29-14-16)19-5-3-8-26(19)22-25-18-4-1-2-6-20(18)28-22/h1-2,4,6-7,9-11,13-14,19H,3,5,8,12H2,(H,24,27)
InChIKeyPHSDJHZTURBFET-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-yl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(1,3-benzoxazol-2-yl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide (CID 90628011) is 1-(1,3-benzoxazol-2-yl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(1,3-benzoxazol-2-yl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(1,3-benzoxazol-2-yl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide is O=C(NCc1cncc(-c2ccsc2)c1)C1CCCN1c1nc2ccccc2o1.
What is the InChIKey of 1-(1,3-benzoxazol-2-yl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is PHSDJHZTURBFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c27-21(24-12-15-10-17(13-23-11-15)16-7-9-29-14-16)19-5-3-8-26(19)22-25-18-4-1-2-6-20(18)28-22/h1-2,4,6-7,9-11,13-14,19H,3,5,8,12H2,(H,24,27).
What are the key properties of 1-(1,3-benzoxazol-2-yl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
1-(1,3-benzoxazol-2-yl)-N-[(5-thiophen-3-yl-3-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 1-(1,3-benzoxazol-2-yl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90628011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).