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

C17H22Cl2N4O3 — CID 154918302

IUPAC5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3R)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide;hydrochloride
SMILESCOCCNc1noc(-c2ccc(Cl)cc2)c1C(=O)N[C@@H]1CCNC1.Cl
InChIInChI=1S/C17H21ClN4O3.ClH/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);1H/t13-;/m1./s1
InChIKeyUUAWOSFNIUEFMA-BTQNPOSSSA-N
MW401.29 g/mol
LogP2.57
Rot. Bonds7

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

5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3R)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide;hydrochloride (PubChem CID 154918302) has the molecular formula C17H22Cl2N4O3 and a molecular weight of 401.29 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3R)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3R)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide;hydrochloride
PubChem CID154918302
Molecular FormulaC17H22Cl2N4O3
Molecular Weight401.29 g/mol
Exact Mass400.11
IUPAC Name5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3R)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide;hydrochloride
SMILESCOCCNc1noc(-c2ccc(Cl)cc2)c1C(=O)N[C@@H]1CCNC1.Cl
InChIInChI=1S/C17H21ClN4O3.ClH/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);1H/t13-;/m1./s1
InChIKeyUUAWOSFNIUEFMA-BTQNPOSSSA-N
XLogP2.57
TPSA88.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 52.57
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-[(3R)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide;hydrochloride?
The IUPAC name of 5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3R)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide;hydrochloride (CID 154918302) is 5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3R)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3R)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide;hydrochloride?
The canonical SMILES for 5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3R)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide;hydrochloride is COCCNc1noc(-c2ccc(Cl)cc2)c1C(=O)N[C@@H]1CCNC1.Cl.
What is the InChIKey of 5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3R)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide;hydrochloride?
The InChIKey is UUAWOSFNIUEFMA-BTQNPOSSSA-N. The full InChI is InChI=1S/C17H21ClN4O3.ClH/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);1H/t13-;/m1./s1.
What are the key properties of 5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3R)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide;hydrochloride?
5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3R)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide;hydrochloride has a molecular weight of 401.29 g/mol, XLogP of 2.57, 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-[(3R)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 154918302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).