(2S)-1-(1,3-benzoxazol-2-yl)-N-[(1R)-1-phenyl-2-(triazol-2-yl)ethyl]pyrrolidine-2-carboxamide

C22H22N6O2 — CID 124878584

IUPAC(2S)-1-(1,3-benzoxazol-2-yl)-N-[(1R)-1-phenyl-2-(triazol-2-yl)ethyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](Cn1nccn1)c1ccccc1)[C@@H]1CCCN1c1nc2ccccc2o1
InChIInChI=1S/C22H22N6O2/c29-21(25-18(15-28-23-12-13-24-28)16-7-2-1-3-8-16)19-10-6-14-27(19)22-26-17-9-4-5-11-20(17)30-22/h1-5,7-9,11-13,18-19H,6,10,14-15H2,(H,25,29)/t18-,19-/m0/s1
InChIKeyZTVGJDZPOWUDFC-OALUTQOASA-N
MW402.46 g/mol
LogP2.95
Rot. Bonds6

About (2S)-1-(1,3-benzoxazol-2-yl)-N-[(1R)-1-phenyl-2-(triazol-2-yl)ethyl]pyrrolidine-2-carboxamide

(2S)-1-(1,3-benzoxazol-2-yl)-N-[(1R)-1-phenyl-2-(triazol-2-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 124878584) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is (2S)-1-(1,3-benzoxazol-2-yl)-N-[(1R)-1-phenyl-2-(triazol-2-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1,3-benzoxazol-2-yl)-N-[(1R)-1-phenyl-2-(triazol-2-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID124878584
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name(2S)-1-(1,3-benzoxazol-2-yl)-N-[(1R)-1-phenyl-2-(triazol-2-yl)ethyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](Cn1nccn1)c1ccccc1)[C@@H]1CCCN1c1nc2ccccc2o1
InChIInChI=1S/C22H22N6O2/c29-21(25-18(15-28-23-12-13-24-28)16-7-2-1-3-8-16)19-10-6-14-27(19)22-26-17-9-4-5-11-20(17)30-22/h1-5,7-9,11-13,18-19H,6,10,14-15H2,(H,25,29)/t18-,19-/m0/s1
InChIKeyZTVGJDZPOWUDFC-OALUTQOASA-N
XLogP2.95
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 2-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propanedioate
CID 99903586
(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
CID 93429227
(2S)-N-(1-benzhydrylazetidin-3-yl)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide
CID 57139910
1-(1,3-benzoxazol-2-yl)-N-(2-bromophenyl)pyrrolidine-2-carboxamide
CID 71809846
(2R)-1-(1,3-benzoxazol-2-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 97427865
[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 121178729
(2R)-N-(4-acetylphenyl)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxamide
CID 97427914
propan-2-yl 1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylate
CID 23397364
(2S)-1-(1,3-benzoxazol-2-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 124759150
(2S)-1-(1,3-benzoxazol-2-yl)-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 129355095
(2S)-1-(1,3-benzoxazol-2-yl)-N-benzyl-N-methylpyrrolidine-2-carboxamide
CID 99903587
N-(2,1,3-benzothiadiazol-4-yl)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxamide
CID 126850569

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzoxazol-2-yl)-N-[(1R)-1-phenyl-2-(triazol-2-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1,3-benzoxazol-2-yl)-N-[(1R)-1-phenyl-2-(triazol-2-yl)ethyl]pyrrolidine-2-carboxamide (CID 124878584) is (2S)-1-(1,3-benzoxazol-2-yl)-N-[(1R)-1-phenyl-2-(triazol-2-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1,3-benzoxazol-2-yl)-N-[(1R)-1-phenyl-2-(triazol-2-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1,3-benzoxazol-2-yl)-N-[(1R)-1-phenyl-2-(triazol-2-yl)ethyl]pyrrolidine-2-carboxamide is O=C(N[C@@H](Cn1nccn1)c1ccccc1)[C@@H]1CCCN1c1nc2ccccc2o1.
What is the InChIKey of (2S)-1-(1,3-benzoxazol-2-yl)-N-[(1R)-1-phenyl-2-(triazol-2-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is ZTVGJDZPOWUDFC-OALUTQOASA-N. The full InChI is InChI=1S/C22H22N6O2/c29-21(25-18(15-28-23-12-13-24-28)16-7-2-1-3-8-16)19-10-6-14-27(19)22-26-17-9-4-5-11-20(17)30-22/h1-5,7-9,11-13,18-19H,6,10,14-15H2,(H,25,29)/t18-,19-/m0/s1.
What are the key properties of (2S)-1-(1,3-benzoxazol-2-yl)-N-[(1R)-1-phenyl-2-(triazol-2-yl)ethyl]pyrrolidine-2-carboxamide?
(2S)-1-(1,3-benzoxazol-2-yl)-N-[(1R)-1-phenyl-2-(triazol-2-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-benzoxazol-2-yl)-N-[(1R)-1-phenyl-2-(triazol-2-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 124878584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).