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

C22H20N4O2S — CID 121177816

IUPAC1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccnc1-c1ccsc1)C1CCCN1c1nc2ccccc2o1
InChIInChI=1S/C22H20N4O2S/c27-21(24-13-15-5-3-10-23-20(15)16-9-12-29-14-16)18-7-4-11-26(18)22-25-17-6-1-2-8-19(17)28-22/h1-3,5-6,8-10,12,14,18H,4,7,11,13H2,(H,24,27)
InChIKeyYKDBFPNYOQGYLH-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.24
Rot. Bonds5

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

1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 121177816) 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-[(2-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
PubChem CID121177816
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccnc1-c1ccsc1)C1CCCN1c1nc2ccccc2o1
InChIInChI=1S/C22H20N4O2S/c27-21(24-13-15-5-3-10-23-20(15)16-9-12-29-14-16)18-7-4-11-26(18)22-25-17-6-1-2-8-19(17)28-22/h1-3,5-6,8-10,12,14,18H,4,7,11,13H2,(H,24,27)
InChIKeyYKDBFPNYOQGYLH-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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Related Compounds

1-(1,3-benzoxazol-2-yl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 90628011
(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
(2R)-1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 124759800
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-thiophen-3-ylbenzamide
CID 90618959
1-methylsulfonyl-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]piperidine-4-carboxamide
CID 91630198
(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
CID 93429227
N-[(2-thiophen-3-yl-3-pyridinyl)methyl]quinoxaline-2-carboxamide
CID 121177637
tert-butyl N-[3-[[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propyl]carbamate
CID 126850572
1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-N-prop-2-ynylpyrrolidine-2-carboxamide
CID 134794215
1-(1,3-benzoxazol-2-yl)-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]piperidine-2-carboxamide
CID 18340171
(2S)-1-(1,3-benzoxazol-2-yl)-N-[(1R)-1-phenyl-2-(triazol-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 124878584

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide (CID 121177816) is 1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide is O=C(NCc1cccnc1-c1ccsc1)C1CCCN1c1nc2ccccc2o1.
What is the InChIKey of 1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is YKDBFPNYOQGYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c27-21(24-13-15-5-3-10-23-20(15)16-9-12-29-14-16)18-7-4-11-26(18)22-25-17-6-1-2-8-19(17)28-22/h1-3,5-6,8-10,12,14,18H,4,7,11,13H2,(H,24,27).
What are the key properties of 1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
1-(1,3-benzoxazol-2-yl)-N-[(2-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-[(2-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 121177816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).