[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone

C21H17ClN4O3 — CID 42641843

IUPAC[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone
SMILESO=C(c1cnoc1-c1ccccc1)N1CC[C@@H](Nc2nc3ccc(Cl)cc3o2)C1
InChIInChI=1S/C21H17ClN4O3/c22-14-6-7-17-18(10-14)28-21(25-17)24-15-8-9-26(12-15)20(27)16-11-23-29-19(16)13-4-2-1-3-5-13/h1-7,10-11,15H,8-9,12H2,(H,24,25)/t15-/m1/s1
InChIKeyAJQQFZWBYDQFFC-OAHLLOKOSA-N
MW408.85 g/mol
LogP4.46
Rot. Bonds4

About [(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone

[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone (PubChem CID 42641843) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is [(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone
PubChem CID42641843
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC Name[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone
SMILESO=C(c1cnoc1-c1ccccc1)N1CC[C@@H](Nc2nc3ccc(Cl)cc3o2)C1
InChIInChI=1S/C21H17ClN4O3/c22-14-6-7-17-18(10-14)28-21(25-17)24-15-8-9-26(12-15)20(27)16-11-23-29-19(16)13-4-2-1-3-5-13/h1-7,10-11,15H,8-9,12H2,(H,24,25)/t15-/m1/s1
InChIKeyAJQQFZWBYDQFFC-OAHLLOKOSA-N
XLogP4.46
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2-ethoxyphenyl)methanone
CID 68971812
ethyl 4-[(6-chloro-1,3-benzoxazol-2-yl)amino]piperidine-1-carboxylate
CID 68700029
[3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone
CID 67043026
[(3R)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone
CID 67043024
[(3S)-3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 44628426
[3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 67043349
[(3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone
CID 154850271
[3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 67043022
[3-[(5-chloro-1,3-benzoxazol-2-yl)amino]piperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone
CID 134503162
(5-phenyl-1,2-oxazol-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 59170262
[5-(3-chlorophenyl)-1,2-oxazol-4-yl]-[(3R)-3-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 59170215
N-[(3R)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]-5-phenyl-1,2-oxazole-4-carboxamide
CID 167851749

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone (CID 42641843) is [(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone is O=C(c1cnoc1-c1ccccc1)N1CC[C@@H](Nc2nc3ccc(Cl)cc3o2)C1.
What is the InChIKey of [(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone?
The InChIKey is AJQQFZWBYDQFFC-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c22-14-6-7-17-18(10-14)28-21(25-17)24-15-8-9-26(12-15)20(27)16-11-23-29-19(16)13-4-2-1-3-5-13/h1-7,10-11,15H,8-9,12H2,(H,24,25)/t15-/m1/s1.
What are the key properties of [(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone?
[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone has a molecular weight of 408.85 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 42641843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).