5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3S)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide

C17H21ClN4O3 — CID 135114962

IUPAC5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3S)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide
SMILESCOCCNc1noc(-c2ccc(Cl)cc2)c1C(=O)N[C@H]1CCNC1
InChIInChI=1S/C17H21ClN4O3/c1-24-9-8-20-16-14(17(23)21-13-6-7-19-10-13)15(25-22-16)11-2-4-12(18)5-3-11/h2-5,13,19H,6-10H2,1H3,(H,20,22)(H,21,23)/t13-/m0/s1
InChIKeyIENAZVGZMWNDGD-ZDUSSCGKSA-N
MW364.83 g/mol
LogP2.14
Rot. Bonds7

About 5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3S)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide

5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3S)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide (PubChem CID 135114962) has the molecular formula C17H21ClN4O3 and a molecular weight of 364.83 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3S)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3S)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide
PubChem CID135114962
Molecular FormulaC17H21ClN4O3
Molecular Weight364.83 g/mol
Exact Mass364.13
IUPAC Name5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3S)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide
SMILESCOCCNc1noc(-c2ccc(Cl)cc2)c1C(=O)N[C@H]1CCNC1
InChIInChI=1S/C17H21ClN4O3/c1-24-9-8-20-16-14(17(23)21-13-6-7-19-10-13)15(25-22-16)11-2-4-12(18)5-3-11/h2-5,13,19H,6-10H2,1H3,(H,20,22)(H,21,23)/t13-/m0/s1
InChIKeyIENAZVGZMWNDGD-ZDUSSCGKSA-N
XLogP2.14
TPSA88.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3S)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3S)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide (CID 135114962) is 5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3S)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3S)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3S)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide is COCCNc1noc(-c2ccc(Cl)cc2)c1C(=O)N[C@H]1CCNC1.
What is the InChIKey of 5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3S)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide?
The InChIKey is IENAZVGZMWNDGD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21ClN4O3/c1-24-9-8-20-16-14(17(23)21-13-6-7-19-10-13)15(25-22-16)11-2-4-12(18)5-3-11/h2-5,13,19H,6-10H2,1H3,(H,20,22)(H,21,23)/t13-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3S)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide?
5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3S)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide has a molecular weight of 364.83 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3S)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 135114962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).