(2S)-1-(2,5-dichlorobenzoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-2-carboxamide

C20H17Cl2N3O3 — CID 51938397

IUPAC(2S)-1-(2,5-dichlorobenzoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-2-carboxamide
SMILESCc1nc2cc(NC(=O)[C@@H]3CCCN3C(=O)c3cc(Cl)ccc3Cl)ccc2o1
InChIInChI=1S/C20H17Cl2N3O3/c1-11-23-16-10-13(5-7-18(16)28-11)24-19(26)17-3-2-8-25(17)20(27)14-9-12(21)4-6-15(14)22/h4-7,9-10,17H,2-3,8H2,1H3,(H,24,26)/t17-/m0/s1
InChIKeyMMZKCTLRGFZDJA-KRWDZBQOSA-N
MW418.28 g/mol
LogP4.69
Rot. Bonds3

About (2S)-1-(2,5-dichlorobenzoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-2-carboxamide

(2S)-1-(2,5-dichlorobenzoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 51938397) has the molecular formula C20H17Cl2N3O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is (2S)-1-(2,5-dichlorobenzoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2,5-dichlorobenzoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID51938397
Molecular FormulaC20H17Cl2N3O3
Molecular Weight418.28 g/mol
Exact Mass417.06
IUPAC Name(2S)-1-(2,5-dichlorobenzoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-2-carboxamide
SMILESCc1nc2cc(NC(=O)[C@@H]3CCCN3C(=O)c3cc(Cl)ccc3Cl)ccc2o1
InChIInChI=1S/C20H17Cl2N3O3/c1-11-23-16-10-13(5-7-18(16)28-11)24-19(26)17-3-2-8-25(17)20(27)14-9-12(21)4-6-15(14)22/h4-7,9-10,17H,2-3,8H2,1H3,(H,24,26)/t17-/m0/s1
InChIKeyMMZKCTLRGFZDJA-KRWDZBQOSA-N
XLogP4.69
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[[1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]benzoate
CID 55607238
(2R)-1-(2,5-dichlorobenzoyl)-N'-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-2-carbohydrazide
CID 51938469
1-(2,5-dichlorobenzoyl)-N-[3-(2-methoxyethoxy)phenyl]pyrrolidine-2-carboxamide
CID 55878723
(2R)-1-(2,5-dichlorobenzoyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-2-carboxamide
CID 51937320
(2S)-1-(2,4-dichlorobenzoyl)-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide
CID 110284831
4-chloro-2-fluoro-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 25474421
2-[[1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]acetic acid
CID 119171180
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 166410997
N-(6-amino-3-pyridinyl)-1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 119515458
N-(3-acetamido-4-fluorophenyl)-1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 55625292
1-(2,5-dichlorobenzoyl)-N-[1-[4-(propanoylamino)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 55655996
1-(5-chloro-2-methoxybenzoyl)-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55623881

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,5-dichlorobenzoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2,5-dichlorobenzoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-2-carboxamide (CID 51938397) is (2S)-1-(2,5-dichlorobenzoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2,5-dichlorobenzoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2,5-dichlorobenzoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-2-carboxamide is Cc1nc2cc(NC(=O)[C@@H]3CCCN3C(=O)c3cc(Cl)ccc3Cl)ccc2o1.
What is the InChIKey of (2S)-1-(2,5-dichlorobenzoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is MMZKCTLRGFZDJA-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3/c1-11-23-16-10-13(5-7-18(16)28-11)24-19(26)17-3-2-8-25(17)20(27)14-9-12(21)4-6-15(14)22/h4-7,9-10,17H,2-3,8H2,1H3,(H,24,26)/t17-/m0/s1.
What are the key properties of (2S)-1-(2,5-dichlorobenzoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-2-carboxamide?
(2S)-1-(2,5-dichlorobenzoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 418.28 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,5-dichlorobenzoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 51938397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).