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

C23H21N5O2 — CID 129355095

IUPAC(2S)-1-(1,3-benzoxazol-2-yl)-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(-c2ccncc2)c1)[C@@H]1CCCN1c1nc2ccccc2o1
InChIInChI=1S/C23H21N5O2/c29-22(26-15-16-7-12-25-19(14-16)17-8-10-24-11-9-17)20-5-3-13-28(20)23-27-18-4-1-2-6-21(18)30-23/h1-2,4,6-12,14,20H,3,5,13,15H2,(H,26,29)/t20-/m0/s1
InChIKeyDQSKTNNWVKGYPX-FQEVSTJZSA-N
MW399.45 g/mol
LogP3.57
Rot. Bonds5

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

(2S)-1-(1,3-benzoxazol-2-yl)-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 129355095) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is (2S)-1-(1,3-benzoxazol-2-yl)-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1,3-benzoxazol-2-yl)-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
PubChem CID129355095
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name(2S)-1-(1,3-benzoxazol-2-yl)-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(-c2ccncc2)c1)[C@@H]1CCCN1c1nc2ccccc2o1
InChIInChI=1S/C23H21N5O2/c29-22(26-15-16-7-12-25-19(14-16)17-8-10-24-11-9-17)20-5-3-13-28(20)23-27-18-4-1-2-6-21(18)30-23/h1-2,4,6-12,14,20H,3,5,13,15H2,(H,26,29)/t20-/m0/s1
InChIKeyDQSKTNNWVKGYPX-FQEVSTJZSA-N
XLogP3.57
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 124759800
(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
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(4-cyanophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122686065
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
(2S)-1-(1,3-benzoxazol-2-yl)-N-[(1R)-1-phenyl-2-(triazol-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 124878584
1-(1,3-benzoxazol-2-yl)-N-(2-bromophenyl)pyrrolidine-2-carboxamide
CID 71809846
N-[(2-pyridin-4-yl-4-pyridinyl)methyl]quinoline-2-carboxamide
CID 121165463
1-(1,3-benzoxazol-2-yl)-N-benzylpiperidine-3-carboxamide
CID 3622789

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzoxazol-2-yl)-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1,3-benzoxazol-2-yl)-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide (CID 129355095) is (2S)-1-(1,3-benzoxazol-2-yl)-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1,3-benzoxazol-2-yl)-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1,3-benzoxazol-2-yl)-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccnc(-c2ccncc2)c1)[C@@H]1CCCN1c1nc2ccccc2o1.
What is the InChIKey of (2S)-1-(1,3-benzoxazol-2-yl)-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is DQSKTNNWVKGYPX-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21N5O2/c29-22(26-15-16-7-12-25-19(14-16)17-8-10-24-11-9-17)20-5-3-13-28(20)23-27-18-4-1-2-6-21(18)30-23/h1-2,4,6-12,14,20H,3,5,13,15H2,(H,26,29)/t20-/m0/s1.
What are the key properties of (2S)-1-(1,3-benzoxazol-2-yl)-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-(1,3-benzoxazol-2-yl)-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-benzoxazol-2-yl)-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 129355095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).